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ASINEX-ZINC04970771

 MMsINC code: MMs00418641
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.702 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: 0.0776864  Sterimol/B1: 2.11914  Sterimol/B2: 3.3849  Sterimol/B3: 4.44595
  Sterimol/B4: 8.8347  Sterimol/L: 17.0614 
 
 Surface and Volume Properties
  Accessible surface: 619.888  Positive charged surface: 413.658  Negative charged surface: 206.23  Volume: 339.375
  Hydrophobic surface: 495.781  Hydrophilic surface: 124.107
 
 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.