3D structure for (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine (DB03678)

5496989
  -OEChem-10051720203D

47 50  0     1  0  0  0  0  0999 V2000
    4.4928   -0.1069   -2.9831 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6214    0.0820   -1.2786 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    0.2151   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2978    0.4534    2.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    0.4911    2.4325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    0.1932   -0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.8530    0.2782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1822   -1.3041   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525    0.9111   -0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    2.3435   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.3075    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -2.1002   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    0.5273    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456   -1.8002    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610    1.9181   -1.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881    0.2457    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197   -3.4658   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    1.1832    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -3.1659    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    2.5742   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    0.3450    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -3.9987    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706    2.2069   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953    0.0930   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    0.2871    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089    0.5378    2.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    0.0382   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716    0.1354   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7165    0.2686   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    0.7898    1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    2.7704    0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5470    2.5136   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5692    2.9209    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -0.4008   -0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -1.6933   -2.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -0.2413    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865   -1.1905    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    2.2090   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997   -4.1142   -1.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1190    0.9020    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -3.5804    2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492    3.3707   -1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -5.0617    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7232    2.7187   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    0.0231   -1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0212    0.3604    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    0.6558    3.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4 11  2  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 37  1  0  0  0  0
 15 20  2  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 24  2  0  0  0  0
 17 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 23  2  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03678

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NC1=NC=NC2=C1C=C(F)C(F)=C2)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H19F2N3/c1-15(22(16-8-4-2-5-9-16)17-10-6-3-7-11-17)28-23-18-12-19(24)20(25)13-21(18)26-14-27-23/h2-15,22H,1H3,(H,26,27,28)/t15-/m0/s1

> <INCHI_KEY>
WVGZKPGUHOZIJQ-HNNXBMFYSA-N

> <FORMULA>
C23H19F2N3

> <MOLECULAR_WEIGHT>
375.4139

> <EXACT_MASS>
375.154704033

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0013096657908626137

> <JCHEM_AVERAGE_POLARIZABILITY>
37.502295029249105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S)-1,1-diphenylpropan-2-yl]-6,7-difluoroquinazolin-4-amine

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.706188214333333

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.06707311980596

> <JCHEM_PKA_STRONGEST_BASIC>
3.7093884938615753

> <JCHEM_POLAR_SURFACE_AREA>
37.81

> <JCHEM_REFRACTIVITY>
108.09360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.44e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine (DB03678)

Structure for (6,7-Difluoro-Quinazolin-4-Yl)-(1-Methyl-2,2-Diphenyl-Ethyl)-Amine (DB03678)