3D structure for KX-2361 (DB17180)

11545920
  -OEChem-11242212123D

54 57  0     0  0  0  0  0  0999 V2000
    6.2548   -3.5833   -0.6890 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3088   -1.3501   -0.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204    0.6225   -1.1841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6705   -0.5050   -0.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    2.3714   -0.2027 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    1.7745   -0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0390   -1.9177    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    0.2700   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5212   -2.0264    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0048    0.0442   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3216   -0.1560    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6281    0.4485   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6147   -0.3970    1.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    0.5491    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2831    0.7974   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697   -0.0480    1.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    0.9094    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.1874    1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    1.6464    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840    1.9826   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    2.0711    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797    0.5568    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    1.2711   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392    1.4013   -0.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7274    0.0106   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.2212   -0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    0.0883    0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -2.3922   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -1.0827    0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   -2.3230    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8337   -2.4441   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4592   -2.4053    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3306    1.3424   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4001   -0.0582   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7356   -1.6094    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8259   -3.0777    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6679    0.5266   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2222    0.4738    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    0.6402   -1.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -0.8452    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    1.2325   -1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -0.2322    2.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.6840    1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    2.6178   -0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344    1.8728    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020    3.1558    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -0.0044    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    1.1011   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    2.0582   -1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221    2.4133    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492   -1.2900   -1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2317    1.0490    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280   -1.0290    1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906   -3.2348    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  2  0  0  0  0
  5 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 50  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  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 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  2  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=CC(CNC(=O)CC2=NC=C(C=C2)C2=CC=C(C=C2)N2CCOCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24FN3O2/c25-21-3-1-2-18(14-21)16-27-24(29)15-22-7-4-20(17-26-22)19-5-8-23(9-6-19)28-10-12-30-13-11-28/h1-9,14,17H,10-13,15-16H2,(H,27,29)

> <INCHI_KEY>
CMKKPJNMYLOUCE-UHFFFAOYSA-N

> <FORMULA>
C24H24FN3O2

> <MOLECULAR_WEIGHT>
405.473

> <EXACT_MASS>
405.185255188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009260466063376622

> <JCHEM_AVERAGE_POLARIZABILITY>
43.48866686270824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3-fluorophenyl)methyl]-2-{5-[4-(morpholin-4-yl)phenyl]pyridin-2-yl}acetamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.5998492786666674

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115126503436011

> <JCHEM_PKA_STRONGEST_BASIC>
3.9670902713014815

> <JCHEM_POLAR_SURFACE_AREA>
54.46000000000001

> <JCHEM_REFRACTIVITY>
115.0239

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3-fluorophenyl)methyl]-2-{5-[4-(morpholin-4-yl)phenyl]pyridin-2-yl}acetamide

> <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 KX-2361 (DB17180)

Structure for KX-2361 (DB17180)