logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


COMGENEX-ZINC04766131

 MMsINC code: MMs01159313
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-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=92.3111 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: 0.191875  Sterimol/B1: 2.95024  Sterimol/B2: 6.04164  Sterimol/B3: 6.12887
  Sterimol/B4: 9.27047  Sterimol/L: 15.4791 
 
 Surface and Volume Properties
  Accessible surface: 672.792  Positive charged surface: 392.853  Negative charged surface: 279.939  Volume: 399.5
  Hydrophobic surface: 590.806  Hydrophilic surface: 81.986
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.