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PUBCHEM-ZINC05883285

 MMsINC code: MMs03427338
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(CCC)C=1NC(=O)C(C)=C(N=1)Cc1ccccc1
InChI:   InChI=1/C15H18N2O2/c1-3-9-19-15-16-13(11(2)14(18)17-15)10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.41752  SlogP: 2.41547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085468  Sterimol/B1: 3.32961  Sterimol/B2: 3.39705  Sterimol/B3: 4.12345
  Sterimol/B4: 7.08694  Sterimol/L: 14.1303 
 
 Surface and Volume Properties
  Accessible surface: 509.682  Positive charged surface: 335.28  Negative charged surface: 174.402  Volume: 261.75
  Hydrophobic surface: 390.197  Hydrophilic surface: 119.485
 
 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.