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NCID-ZINC04706414

 MMsINC code: MMs02395037
Type: Neutral
Formula: C23H20N2O
SMILES:   OC(Cc1n[nH]c(c1)-c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H20N2O/c26-23(19-12-6-2-7-13-19,20-14-8-3-9-15-20)17-21-16-22(25-24-21)18-10-4-1-5-11-18/h1-16,26H,17H2,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.426 g/mol  logS: -5.73731  SlogP: 4.86677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13326  Sterimol/B1: 3.54736  Sterimol/B2: 3.68705  Sterimol/B3: 4.63988
  Sterimol/B4: 6.25751  Sterimol/L: 17.4418 
 
 Surface and Volume Properties
  Accessible surface: 606.865  Positive charged surface: 340.669  Negative charged surface: 266.196  Volume: 345
  Hydrophobic surface: 535.898  Hydrophilic surface: 70.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.