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CHEMBRIDGE-ZINC00375659

MMsINC code: MMs00611122

Type: Neutral
Formula: C18H16N2O
SMILES:   O=C(Nc1nc(cc(c1)C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H16N2O/c1-12-10-13(2)19-17(11-12)20-18(21)16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.339 g/mol  logS: -5.07318  SlogP: 4.10394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00607951  Sterimol/B1: 2.40358  Sterimol/B2: 2.51463  Sterimol/B3: 3.59909
  Sterimol/B4: 6.51685  Sterimol/L: 15.6978 
 
 Surface and Volume Properties
  Accessible surface: 523.464  Positive charged surface: 303.845  Negative charged surface: 209.618  Volume: 276.875
  Hydrophobic surface: 482.021  Hydrophilic surface: 41.443
 
 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.