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ASINEX-ZINC00881473

 MMsINC code: MMs00206023
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)Nc1cc(OCC)c(NC(=O)CC(C)C)cc1OCC
InChI:   InChI=1/C22H27ClN2O4/c1-5-28-19-13-18(25-22(27)15-8-7-9-16(23)11-15)20(29-6-2)12-17(19)24-21(26)10-14(3)4/h7-9,11-14H,5-6,10H2,1-4H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -6.286  SlogP: 5.3743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441835  Sterimol/B1: 2.24625  Sterimol/B2: 2.4801  Sterimol/B3: 4.50812
  Sterimol/B4: 12.2701  Sterimol/L: 19.6397 
 
 Surface and Volume Properties
  Accessible surface: 743.439  Positive charged surface: 477.091  Negative charged surface: 266.348  Volume: 402.125
  Hydrophobic surface: 594.777  Hydrophilic surface: 148.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.