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CHEMBRIDGE-ZINC00285425

 MMsINC code: MMs00601337
Type: Neutral
Formula: C18H16N2O
SMILES:   O(c1cc(ccc1C(C)C)C)c1cc(C#N)c(cc1)C#N
InChI:   InChI=1/C18H16N2O/c1-12(2)17-7-4-13(3)8-18(17)21-16-6-5-14(10-19)15(9-16)11-20/h4-9,12H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.339 g/mol  logS: -5.53428  SlogP: 4.65409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154237  Sterimol/B1: 2.18919  Sterimol/B2: 4.02643  Sterimol/B3: 4.93493
  Sterimol/B4: 7.80913  Sterimol/L: 14.592 
 
 Surface and Volume Properties
  Accessible surface: 542.64  Positive charged surface: 308.204  Negative charged surface: 234.436  Volume: 286.625
  Hydrophobic surface: 358.482  Hydrophilic surface: 184.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.