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CHEMBRIDGE-ZINC04638231

 MMsINC code: MMs00773879
Type: Neutral
Formula: C15H17NO2
SMILES:   OC=1CCC(=O)C=1/C(=N/CCc1ccccc1)/C
InChI:   InChI=1/C15H17NO2/c1-11(15-13(17)7-8-14(15)18)16-10-9-12-5-3-2-4-6-12/h2-6,17H,7-10H2,1H3/b16-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -2.28691  SlogP: 2.86497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.029654  Sterimol/B1: 2.3147  Sterimol/B2: 2.5437  Sterimol/B3: 3.41035
  Sterimol/B4: 5.89957  Sterimol/L: 15.6338 
 
 Surface and Volume Properties
  Accessible surface: 488.585  Positive charged surface: 310.86  Negative charged surface: 177.725  Volume: 250
  Hydrophobic surface: 400.288  Hydrophilic surface: 88.297
 
 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: no related molecules available.