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ASINEX-ZINC04231159

 MMsINC code: MMs00320658
Type: Neutral
Formula: C20H18N2O4
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(Cc1ccccc1)C(=O)C
InChI:   InChI=1/C20H18N2O4/c1-13(23)22(10-14-5-3-2-4-6-14)11-16-7-15-8-18-19(26-12-25-18)9-17(15)21-20(16)24/h2-9H,10-12H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.02172  SlogP: 3.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516094  Sterimol/B1: 2.3937  Sterimol/B2: 2.45157  Sterimol/B3: 4.49031
  Sterimol/B4: 8.2343  Sterimol/L: 17.5027 
 
 Surface and Volume Properties
  Accessible surface: 572.407  Positive charged surface: 357.481  Negative charged surface: 214.926  Volume: 325.75
  Hydrophobic surface: 434.727  Hydrophilic surface: 137.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.