Mrv1909 07252215242D          

 36 40  0  0  0  0            999 V2000
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   -3.2077   -0.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9203   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3446   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3492    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4903    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    2.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9136    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2019    2.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7874    0.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16844

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1=CC(NC(=O)C2=CC=C(NC3=NC4=CC=CC=C4C(=N3)C3=CC=CC=C3)C=C2)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H27N5O/c1-20-12-13-21(19-31-2)18-27(20)33-29(36)23-14-16-24(17-15-23)32-30-34-26-11-7-6-10-25(26)28(35-30)22-8-4-3-5-9-22/h3-18,31H,19H2,1-2H3,(H,33,36)(H,32,34,35)

> <INCHI_KEY>
KLRRGBHZCJLIEL-UHFFFAOYSA-N

> <FORMULA>
C30H27N5O

> <MOLECULAR_WEIGHT>
473.58

> <EXACT_MASS>
473.221560509

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.996906539136913

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86937000997961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
6.740505047999999

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.252003543432963

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47888774901985

> <JCHEM_PKA_STRONGEST_BASIC>
9.015327191998317

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
145.81960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16844

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-833923

> <SYNONYMS>
BMS-833923 free base anhydrous

$$$$