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ASINEX-ZINC04860926

 MMsINC code: MMs00387619
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1c2c(OC1)cc1NC(=O)C(=Cc1c2)CN(C(=O)c1ccc(OC)cc1)CCOC
InChI:   InChI=1/C22H22N2O6/c1-27-8-7-24(22(26)14-3-5-17(28-2)6-4-14)12-16-9-15-10-19-20(30-13-29-19)11-18(15)23-21(16)25/h3-6,9-11H,7-8,12-13H2,1-2H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.20738  SlogP: 2.5482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996348  Sterimol/B1: 2.41579  Sterimol/B2: 3.93796  Sterimol/B3: 4.35396
  Sterimol/B4: 8.64736  Sterimol/L: 17.9471 
 
 Surface and Volume Properties
  Accessible surface: 658.502  Positive charged surface: 487.723  Negative charged surface: 170.779  Volume: 376
  Hydrophobic surface: 506.938  Hydrophilic surface: 151.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.