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CHEMBRIDGE-ZINC00448868

 MMsINC code: MMs00618073
Type: Neutral
Formula: C21H19N3O
SMILES:   O=C1n2nc(C)c(c2NC(C)=C1Cc1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H19N3O/c1-14-18(13-16-9-5-3-6-10-16)21(25)24-20(22-14)19(15(2)23-24)17-11-7-4-8-12-17/h3-12,22H,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=111.053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.51626  SlogP: 4.44089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114558  Sterimol/B1: 2.23577  Sterimol/B2: 3.0341  Sterimol/B3: 5.07425
  Sterimol/B4: 7.90279  Sterimol/L: 15.5185 
 
 Surface and Volume Properties
  Accessible surface: 578.613  Positive charged surface: 325.864  Negative charged surface: 252.749  Volume: 329.125
  Hydrophobic surface: 518.692  Hydrophilic surface: 59.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.