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COMGENEX-ZINC06774738

 MMsINC code: MMs01206832
Type: Neutral
Formula: C14H16N2O2
SMILES:   OC(=O)c1cnn(c1CCC)-c1ccccc1C
InChI:   InChI=1/C14H16N2O2/c1-3-6-13-11(14(17)18)9-15-16(13)12-8-5-4-7-10(12)2/h4-5,7-9H,3,6H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.69904  SlogP: 2.83139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192218  Sterimol/B1: 1.969  Sterimol/B2: 2.79852  Sterimol/B3: 4.72975
  Sterimol/B4: 8.1436  Sterimol/L: 13.046 
 
 Surface and Volume Properties
  Accessible surface: 463.366  Positive charged surface: 294.823  Negative charged surface: 168.542  Volume: 245.375
  Hydrophobic surface: 343.378  Hydrophilic surface: 119.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01206833
COMGENEX-ZINC06774738