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ASINEX-ZINC04385835

 MMsINC code: MMs00330479
Type: Neutral
Formula: C21H25ClN2O5
SMILES:   Clc1cc(cc(OCC)c1OC)CNc1cc(C(O)=O)c(N2CCOCC2)cc1
InChI:   InChI=1/C21H25ClN2O5/c1-3-29-19-11-14(10-17(22)20(19)27-2)13-23-15-4-5-18(16(12-15)21(25)26)24-6-8-28-9-7-24/h4-5,10-12,23H,3,6-9,13H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.893 g/mol  logS: -4.29979  SlogP: 4.1606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678507  Sterimol/B1: 2.44691  Sterimol/B2: 3.43481  Sterimol/B3: 5.90622
  Sterimol/B4: 9.44913  Sterimol/L: 19.3609 
 
 Surface and Volume Properties
  Accessible surface: 702.489  Positive charged surface: 501.994  Negative charged surface: 200.495  Volume: 387
  Hydrophobic surface: 545.363  Hydrophilic surface: 157.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.