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ASINEX-ZINC04970773

 MMsINC code: MMs00418642
Type: Neutral
Formula: C20H20N2O5
SMILES:   O1c2c(N(CC(=O)Nc3cc4OCCOc4cc3)C(=O)C1C)cc(cc2)C
InChI:   InChI=1/C20H20N2O5/c1-12-3-5-16-15(9-12)22(20(24)13(2)27-16)11-19(23)21-14-4-6-17-18(10-14)26-8-7-25-17/h3-6,9-10,13H,7-8,11H2,1-2H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.389 g/mol  logS: -4.72736  SlogP: 2.51882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854588  Sterimol/B1: 2.10785  Sterimol/B2: 3.94883  Sterimol/B3: 4.05725
  Sterimol/B4: 9.90259  Sterimol/L: 15.8754 
 
 Surface and Volume Properties
  Accessible surface: 623.828  Positive charged surface: 423.543  Negative charged surface: 200.284  Volume: 338.5
  Hydrophobic surface: 509.367  Hydrophilic surface: 114.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.