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PUBCHEM-ZINC01091315

 MMsINC code: MMs02767868
Type: Neutral
Formula: C23H19N3O
SMILES:   Oc1ccccc1\C=N\c1n(nc(c1)-c1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C23H19N3O/c1-17-11-13-18(14-12-17)21-15-23(24-16-19-7-5-6-10-22(19)27)26(25-21)20-8-3-2-4-9-20/h2-16,27H,1H3/b24-16+

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Potential Energy
Epot(MMFF94)=123.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.425 g/mol  logS: -6.28194  SlogP: 5.30392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121489  Sterimol/B1: 2.72506  Sterimol/B2: 2.80621  Sterimol/B3: 5.15596
  Sterimol/B4: 8.53519  Sterimol/L: 17.8637 
 
 Surface and Volume Properties
  Accessible surface: 637.091  Positive charged surface: 346.561  Negative charged surface: 290.53  Volume: 354.75
  Hydrophobic surface: 586.324  Hydrophilic surface: 50.767
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.