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KEYORGANICS-ZINC01392803

 MMsINC code: MMs02100927
Type: Neutral
Formula: C22H16N2O
SMILES:   Oc1ccc(cc1)-c1nc(ccn1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H16N2O/c25-20-12-10-19(11-13-20)22-23-15-14-21(24-22)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -7.43301  SlogP: 5.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000723028  Sterimol/B1: 2.11922  Sterimol/B2: 2.20486  Sterimol/B3: 3.49478
  Sterimol/B4: 7.06676  Sterimol/L: 18.7804 
 
 Surface and Volume Properties
  Accessible surface: 592.224  Positive charged surface: 302.353  Negative charged surface: 267.729  Volume: 322.25
  Hydrophobic surface: 515.806  Hydrophilic surface: 76.418
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.