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CHEMBRIDGE-ZINC04916691

 MMsINC code: MMs00811441
Type: Neutral
Formula: C22H20N2O2
SMILES:   O(\N=C(\N)/c1ccc(cc1)C)C(=O)Cc1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H20N2O2/c1-16-7-11-20(12-8-16)22(23)24-26-21(25)15-17-9-13-19(14-10-17)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H2,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -6.89  SlogP: 4.06819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367278  Sterimol/B1: 2.37792  Sterimol/B2: 3.62658  Sterimol/B3: 3.62807
  Sterimol/B4: 7.31781  Sterimol/L: 20.8836 
 
 Surface and Volume Properties
  Accessible surface: 648.177  Positive charged surface: 360.454  Negative charged surface: 278.281  Volume: 345
  Hydrophobic surface: 548.203  Hydrophilic surface: 99.974
 
 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.