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COMGENEX-ZINC04766134

 MMsINC code: MMs01159314
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1cc(ccc1)C(=O)N(CCC)CC(=O)N(CC1OCCC1)Cc1occc1
InChI:   InChI=1/C22H27ClN2O4/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/h3-4,6-8,11,13,20H,2,5,9-10,12,14-16H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -4.96936  SlogP: 4.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268839  Sterimol/B1: 2.56126  Sterimol/B2: 6.9901  Sterimol/B3: 7.00861
  Sterimol/B4: 8.45708  Sterimol/L: 15.0609 
 
 Surface and Volume Properties
  Accessible surface: 669.072  Positive charged surface: 395.018  Negative charged surface: 274.054  Volume: 401
  Hydrophobic surface: 590.342  Hydrophilic surface: 78.73
 
 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.