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OTAVA-ZINC01892388

 MMsINC code: MMs02565067
Type: Neutral
Formula: C25H24N2O
SMILES:   O1c2c(cc(cc2)CC)/C(=N\c2ccc(N(C)C)cc2)/C=C1c1ccccc1
InChI:   InChI=1/C25H24N2O/c1-4-18-10-15-24-22(16-18)23(17-25(28-24)19-8-6-5-7-9-19)26-20-11-13-21(14-12-20)27(2)3/h5-17H,4H2,1-3H3/b26-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.48 g/mol  logS: -7.38367  SlogP: 5.86927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425078  Sterimol/B1: 2.36174  Sterimol/B2: 2.39048  Sterimol/B3: 4.15277
  Sterimol/B4: 10.9446  Sterimol/L: 16.294 
 
 Surface and Volume Properties
  Accessible surface: 679.723  Positive charged surface: 451.422  Negative charged surface: 228.301  Volume: 379.25
  Hydrophobic surface: 645.519  Hydrophilic surface: 34.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02565068
OTAVA-ZINC01892388