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CHEMBRIDGE-ZINC00471063

 MMsINC code: MMs00626861
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(CC(=O)Nc1ccc(cc1)CC)c1ccc(cc1)C#N
InChI:   InChI=1/C17H16N2O2/c1-2-13-3-7-15(8-4-13)19-17(20)12-21-16-9-5-14(11-18)6-10-16/h3-10H,2,12H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.77176  SlogP: 3.13815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173311  Sterimol/B1: 2.30095  Sterimol/B2: 3.66965  Sterimol/B3: 3.68287
  Sterimol/B4: 4.25197  Sterimol/L: 20.4859 
 
 Surface and Volume Properties
  Accessible surface: 560.925  Positive charged surface: 331.426  Negative charged surface: 229.499  Volume: 280.875
  Hydrophobic surface: 404.053  Hydrophilic surface: 156.872
 
 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.