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ASINEX-ZINC04905760

 MMsINC code: MMs00401116
Type: Neutral
Formula: C22H20N2O2
SMILES:   O(\N=C(\N)/c1ccccc1C)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H20N2O2/c1-16-10-8-9-15-19(16)21(23)24-26-22(25)20(17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-15,20H,1H3,(H2,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -6.10608  SlogP: 3.99062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979063  Sterimol/B1: 3.20113  Sterimol/B2: 4.22953  Sterimol/B3: 4.258
  Sterimol/B4: 8.03864  Sterimol/L: 15.9102 
 
 Surface and Volume Properties
  Accessible surface: 624.844  Positive charged surface: 358.312  Negative charged surface: 266.532  Volume: 343.125
  Hydrophobic surface: 549.147  Hydrophilic surface: 75.697
 
 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.