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ENAMINE-ZINC00075849

 MMsINC code: MMs01223192
Type: Neutral
Formula: C22H16N2O
SMILES:   Oc1ccccc1-c1nc(cc(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16N2O/c25-21-14-8-7-13-18(21)22-23-19(16-9-3-1-4-10-16)15-20(24-22)17-11-5-2-6-12-17/h1-15,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.383 g/mol  logS: -7.40181  SlogP: 5.1832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00172305  Sterimol/B1: 2.11654  Sterimol/B2: 2.16171  Sterimol/B3: 2.76419
  Sterimol/B4: 11.9747  Sterimol/L: 14.7851 
 
 Surface and Volume Properties
  Accessible surface: 582.211  Positive charged surface: 283.669  Negative charged surface: 281.934  Volume: 324.125
  Hydrophobic surface: 523.716  Hydrophilic surface: 58.495
 
 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.