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COMGENEX-ZINC04920590

 MMsINC code: MMs01168995
Type: Neutral
Formula: C22H25ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)N(CC=C)CC(=O)N(CC1OCCC1)Cc1occc1
InChI:   InChI=1/C22H25ClN2O4/c1-2-10-24(22(27)17-6-3-7-18(23)13-17)16-21(26)25(14-19-8-4-11-28-19)15-20-9-5-12-29-20/h2-4,6-8,11,13,20H,1,5,9-10,12,14-16H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.905 g/mol  logS: -4.93661  SlogP: 4.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.319244  Sterimol/B1: 2.98934  Sterimol/B2: 5.60775  Sterimol/B3: 5.97362
  Sterimol/B4: 7.48036  Sterimol/L: 15.3196 
 
 Surface and Volume Properties
  Accessible surface: 632.367  Positive charged surface: 383.427  Negative charged surface: 248.94  Volume: 395.125
  Hydrophobic surface: 519.754  Hydrophilic surface: 112.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.