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CHEMBRIDGE-ZINC00471911

MMsINC code: MMs00627323

Type: Neutral
Formula: C18H16N2O
SMILES:   O=C(Nc1cc(ccc1)CC)c1nc2c(cc1)cccc2
InChI:   InChI=1/C18H16N2O/c1-2-13-6-5-8-15(12-13)19-18(21)17-11-10-14-7-3-4-9-16(14)20-17/h3-12H,2H2,1H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.339 g/mol  logS: -5.08547  SlogP: 4.04947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187283  Sterimol/B1: 2.51441  Sterimol/B2: 2.77209  Sterimol/B3: 3.43596
  Sterimol/B4: 6.4503  Sterimol/L: 16.5825 
 
 Surface and Volume Properties
  Accessible surface: 529.958  Positive charged surface: 313.214  Negative charged surface: 211.274  Volume: 279
  Hydrophobic surface: 442.142  Hydrophilic surface: 87.816
 
 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.