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PUBCHEM-ZINC03658852

 MMsINC code: MMs03035580
Type: Neutral
Formula: C23H18N2O
SMILES:   Oc1cc2c(cc1/C(=N/c1ccccc1)/Nc1ccccc1)cccc2
InChI:   InChI=1/C23H18N2O/c26-22-16-18-10-8-7-9-17(18)15-21(22)23(24-19-11-3-1-4-12-19)25-20-13-5-2-6-14-20/h1-16,26H,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.41 g/mol  logS: -6.78943  SlogP: 5.7358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129546  Sterimol/B1: 3.63035  Sterimol/B2: 4.05583  Sterimol/B3: 4.3299
  Sterimol/B4: 6.25254  Sterimol/L: 16.3467 
 
 Surface and Volume Properties
  Accessible surface: 590.505  Positive charged surface: 335.826  Negative charged surface: 248.73  Volume: 340.5
  Hydrophobic surface: 540.294  Hydrophilic surface: 50.211
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.