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


COMGENEX-ZINC06713834

 MMsINC code: MMs01192545
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1cc(ccc1)C(CC(=O)NCc1occc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C24H23ClN2O2/c1-2-27-16-22(20-10-3-4-11-23(20)27)21(17-7-5-8-18(25)13-17)14-24(28)26-15-19-9-6-12-29-19/h3-13,16,21H,2,14-15H2,1H3,(H,26,28)/t21-/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)=67.8923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -5.88174  SlogP: 6.2788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176969  Sterimol/B1: 2.44827  Sterimol/B2: 5.38483  Sterimol/B3: 6.14329
  Sterimol/B4: 7.1825  Sterimol/L: 16.9123 
 
 Surface and Volume Properties
  Accessible surface: 695.477  Positive charged surface: 374.176  Negative charged surface: 317.575  Volume: 392.875
  Hydrophobic surface: 613.458  Hydrophilic surface: 82.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.