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CHEMBLOCK-ZINC04480200

 MMsINC code: MMs00553067
Type: Neutral
Formula: C21H17NO2
SMILES:   Oc1ccc(cc1\C=N\c1ccc(cc1)C(=O)c1ccccc1)C
InChI:   InChI=1/C21H17NO2/c1-15-7-12-20(23)18(13-15)14-22-19-10-8-17(9-11-19)21(24)16-5-3-2-4-6-16/h2-14,23H,1H3/b22-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -5.4944  SlogP: 4.68222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056858  Sterimol/B1: 2.46968  Sterimol/B2: 3.32108  Sterimol/B3: 4.81409
  Sterimol/B4: 5.41896  Sterimol/L: 19.1775 
 
 Surface and Volume Properties
  Accessible surface: 591.101  Positive charged surface: 341.096  Negative charged surface: 250.006  Volume: 315
  Hydrophobic surface: 503.492  Hydrophilic surface: 87.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.