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CHEMBRIDGE-ZINC01190917

 MMsINC code: MMs00684683
Type: Neutral
Formula: C23H19N3O
SMILES:   O=C(Nc1n(nc(c1-c1ccccc1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C23H19N3O/c1-17(27)24-23-21(18-11-5-2-6-12-18)22(19-13-7-3-8-14-19)25-26(23)20-15-9-4-10-16-20/h2-16H,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=129.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.425 g/mol  logS: -6.88106  SlogP: 5.1647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824989  Sterimol/B1: 2.4869  Sterimol/B2: 2.98385  Sterimol/B3: 4.12596
  Sterimol/B4: 9.19486  Sterimol/L: 15.1354 
 
 Surface and Volume Properties
  Accessible surface: 612.277  Positive charged surface: 343.352  Negative charged surface: 268.925  Volume: 356.375
  Hydrophobic surface: 563.059  Hydrophilic surface: 49.218
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.