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ENAMINE-ZINC03376738

 MMsINC code: MMs01404486
Type: Neutral
Formula: C14H16N2O2
SMILES:   O1C(CN(CC1C)C(=O)c1ccc(cc1)C#N)C
InChI:   InChI=1/C14H16N2O2/c1-10-8-16(9-11(2)18-10)14(17)13-5-3-12(7-15)4-6-13/h3-6,10-11H,8-9H2,1-2H3/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.72185  SlogP: 1.80768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08294  Sterimol/B1: 3.07863  Sterimol/B2: 3.1646  Sterimol/B3: 3.5905
  Sterimol/B4: 5.74173  Sterimol/L: 15.2366 
 
 Surface and Volume Properties
  Accessible surface: 477.772  Positive charged surface: 298.955  Negative charged surface: 178.817  Volume: 243.375
  Hydrophobic surface: 313.419  Hydrophilic surface: 164.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.