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CHEMBRIDGE-ZINC04163195

MMsINC code: MMs00764080

Type: Neutral
Formula: C18H16N2O2
SMILES:   O=C(C(=O)Nc1ccccc1CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H16N2O2/c1-2-12-7-3-5-9-15(12)20-18(22)17(21)14-11-19-16-10-6-4-8-13(14)16/h3-11,19H,2H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.0439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.65181  SlogP: 3.55167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018418  Sterimol/B1: 2.3122  Sterimol/B2: 2.52126  Sterimol/B3: 3.44112
  Sterimol/B4: 7.51018  Sterimol/L: 16.4006 
 
 Surface and Volume Properties
  Accessible surface: 533.505  Positive charged surface: 296.186  Negative charged surface: 231.872  Volume: 287.625
  Hydrophobic surface: 412.788  Hydrophilic surface: 120.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.