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PUBCHEM-ZINC00044907

 MMsINC code: MMs02629504
Type: Neutral
Formula: C20H14N2O
SMILES:   O=C(N)c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H14N2O/c21-20(23)17-12-19(22-18-8-4-3-7-16(17)18)15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H2,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.345 g/mol  logS: -6.4986  SlogP: 4.1539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000116134  Sterimol/B1: 2.10805  Sterimol/B2: 2.12029  Sterimol/B3: 5.12555
  Sterimol/B4: 5.83692  Sterimol/L: 16.0815 
 
 Surface and Volume Properties
  Accessible surface: 538.067  Positive charged surface: 270.216  Negative charged surface: 245.709  Volume: 291.75
  Hydrophobic surface: 421.937  Hydrophilic surface: 116.13
 
 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.