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ENAMINE-ZINC03331700

MMsINC code: MMs01377137

Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C(=O)c1c2CC(CCc2nc2c1cccc2)C)CC#N
InChI:   InChI=1/C17H16N2O2/c1-11-6-7-15-13(10-11)16(17(20)21-9-8-18)12-4-2-3-5-14(12)19-15/h2-5,11H,6-7,9-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.33655  SlogP: 3.03992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779948  Sterimol/B1: 3.14771  Sterimol/B2: 4.51068  Sterimol/B3: 5.85199
  Sterimol/B4: 6.80672  Sterimol/L: 13.3433 
 
 Surface and Volume Properties
  Accessible surface: 516.593  Positive charged surface: 317.704  Negative charged surface: 193.992  Volume: 270.625
  Hydrophobic surface: 357.532  Hydrophilic surface: 159.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.