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CHEMBRIDGE-ZINC00185761

 MMsINC code: MMs00593965
Type: Neutral
Formula: C13H14N2O2
SMILES:   o1cccc1CN(Cc1ncccc1)C(=O)C
InChI:   InChI=1/C13H14N2O2/c1-11(16)15(10-13-6-4-8-17-13)9-12-5-2-3-7-14-12/h2-8H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.267 g/mol  logS: -1.84663  SlogP: 2.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877471  Sterimol/B1: 2.51371  Sterimol/B2: 2.69214  Sterimol/B3: 4.12294
  Sterimol/B4: 6.66065  Sterimol/L: 14.0532 
 
 Surface and Volume Properties
  Accessible surface: 451.886  Positive charged surface: 269.128  Negative charged surface: 182.758  Volume: 228.25
  Hydrophobic surface: 394.864  Hydrophilic surface: 57.022
 
 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.