C19
  Mrv0541 02241213282D          

 30 34  0  0  0  0            999 V2000
    4.2564   -0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8275    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    0.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -0.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0304    0.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738   -0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729    0.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6729   -0.5218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3874    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    1.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  7  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  2  0  0  0  0
  8 12  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 20 25  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 25 24  2  0  0  0  0
 26 30  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07514

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C(=O)N(C=C1)C1=CC=C2C(NCC2(C)C)=C1)C1=CC2=CN=C(N)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23N5O/c1-14-8-9-29(17-5-6-18-20(11-17)27-13-24(18,2)3)22(30)21(14)15-4-7-19-16(10-15)12-26-23(25)28-19/h4-12,27H,13H2,1-3H3,(H2,25,26,28)

> <INCHI_KEY>
LHLGUOHREUTYTO-UHFFFAOYSA-N

> <FORMULA>
C24H23N5O

> <MOLECULAR_WEIGHT>
397.4723

> <EXACT_MASS>
397.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009888851656839977

> <JCHEM_AVERAGE_POLARIZABILITY>
44.872694328849335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-4-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.367262583000002

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.463372087583313

> <JCHEM_PKA_STRONGEST_BASIC>
4.266036708413728

> <JCHEM_POLAR_SURFACE_AREA>
84.14

> <JCHEM_REFRACTIVITY>
121.21569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07514

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one

$$$$