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CHEMBRIDGE-ZINC01002115

 MMsINC code: MMs00651519
Type: Neutral
Formula: C19H19N3O2
SMILES:   O(C)c1ccccc1C(=O)Nc1cn(nc1)Cc1ccccc1C
InChI:   InChI=1/C19H19N3O2/c1-14-7-3-4-8-15(14)12-22-13-16(11-20-22)21-19(23)17-9-5-6-10-18(17)24-2/h3-11,13H,12H2,1-2H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=107.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -3.97712  SlogP: 3.76712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580915  Sterimol/B1: 2.34738  Sterimol/B2: 3.68512  Sterimol/B3: 5.75425
  Sterimol/B4: 6.28149  Sterimol/L: 17.1082 
 
 Surface and Volume Properties
  Accessible surface: 587.156  Positive charged surface: 390.596  Negative charged surface: 196.56  Volume: 317.25
  Hydrophobic surface: 522.742  Hydrophilic surface: 64.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.