3D structure for 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE (DB08749)

16741238
  -OEChem-10051721263D

61 64  0     0  0  0  0  0  0999 V2000
   -4.6425    0.4839    1.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070    0.4264    2.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363   -0.8755   -0.7520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527    1.6643    0.3566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700    3.0240   -0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4038    3.4379   -1.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000   -1.3059   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0531   -0.1096   -0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2451   -2.0718    0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4987   -0.5294   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6917   -2.4898    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6404   -1.2959    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0970    0.0076    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -1.4283   -1.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    0.3690   -0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.3341    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.8204    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    1.2031    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3403    2.7054   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    2.2723   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    0.4851    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445    2.6071   -0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    0.8274    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    1.8887   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190    0.0767    0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415   -1.1291    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -1.5717   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480   -1.8121    0.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7106   -2.6971   -1.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357   -2.9374    0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169   -3.3799   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3704   -1.9894   -1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7924    0.6583    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9833    0.3741   -1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6073   -2.9643    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9123   -1.4777    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8462   -1.1584   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1430    0.3569   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -3.2318    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -2.9765    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6742   -1.6402    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4310   -0.6222    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426   -1.1353   -2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0417   -1.1048   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -2.5199   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442    0.8223   -1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0644   -0.5542   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    2.2331    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    0.8606    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3648    0.9058    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2106   -0.2250    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -0.3440    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3994    3.4337   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435    2.1670   -0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    3.2016   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    4.2126   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.0679   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487   -1.4888    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -3.0421   -2.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973   -3.4694    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1967   -4.2562   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 25  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 24  2  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08749

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KTRFBFMYAJOXLG-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN(C1CCCCC1)C(=O)CCN1CC2=CC(=CC=C2N=C1N)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)

> <INCHI_KEY>
KTRFBFMYAJOXLG-UHFFFAOYSA-N

> <FORMULA>
C25H30N4O2

> <MOLECULAR_WEIGHT>
418.5313

> <EXACT_MASS>
418.236876224

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.990661924760661

> <JCHEM_AVERAGE_POLARIZABILITY>
47.71078811857896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-amino-6-benzoyl-3,4-dihydroquinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.350433270333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.025667431633687

> <JCHEM_POLAR_SURFACE_AREA>
79.0

> <JCHEM_REFRACTIVITY>
124.74560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE (DB08749)

Structure for 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE (DB08749)