57662985
  -OEChem-07252211243D

 63 67  0     0  0  0  0  0  0999 V2000
   -4.1220   -2.1659    0.2031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    0.1209    0.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159   -2.5304    0.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -0.4078    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   -2.3963    0.0773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7770   -0.9381   -1.0559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715    0.7369    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2780    0.5240    0.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945    2.1261    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0132   -0.0640    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6085   -0.2455   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333    0.3127   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4992   -0.3317    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4010    1.9133    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2593    2.7144    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -1.6467    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    1.7391   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712   -1.5777    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -1.7362    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -2.2109    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7891    3.0088    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800    0.5283   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304   -2.2418    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -0.6882    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -2.7838   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.0048    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852   -3.1005   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -0.0927   -0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411    2.3617   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039    2.4899    1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1000   -1.4793   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    3.7352   -1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693    3.8632    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9668   -1.7715   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    4.4859   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3798    2.3856    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    3.7949    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    0.7741    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1733    2.8416    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    2.8251   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0631    4.0697    0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7522    1.6131   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -3.5219    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165   -3.3254    0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    0.2388    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510   -3.4888   -0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006   -0.3083    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -4.0426   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9243   -0.2021   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0049    1.7906   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0680   -1.9720   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908    4.2200   -2.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023    4.4478    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8395   -2.5917   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4381    5.5552   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$