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PUBCHEM-ZINC03636534

 MMsINC code: MMs03030031
Type: Neutral
Formula: C14H19NO2
SMILES:   O(CC=C)c1c(cc(cc1CC)C(=O)N)CC
InChI:   InChI=1/C14H19NO2/c1-4-7-17-13-10(5-2)8-12(14(15)16)9-11(13)6-3/h4,8-9H,1,5-7H2,2-3H3,(H2,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -3.53499  SlogP: 2.47504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954902  Sterimol/B1: 2.21459  Sterimol/B2: 2.25  Sterimol/B3: 4.16946
  Sterimol/B4: 8.76378  Sterimol/L: 14.2833 
 
 Surface and Volume Properties
  Accessible surface: 477.365  Positive charged surface: 299.137  Negative charged surface: 178.228  Volume: 246.625
  Hydrophobic surface: 273.84  Hydrophilic surface: 203.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.