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


COMGENEX-ZINC04594467

 MMsINC code: MMs01151282
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H23ClN2O2/c25-21-13-11-20(12-14-21)23(28)27-22(17-19-9-5-2-6-10-19)24(29)26-16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,26,29)(H,27,28)/t22-/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)=100.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -6.09661  SlogP: 4.03994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470869  Sterimol/B1: 3.5552  Sterimol/B2: 3.83531  Sterimol/B3: 5.53599
  Sterimol/B4: 7.35741  Sterimol/L: 19.7765 
 
 Surface and Volume Properties
  Accessible surface: 700.729  Positive charged surface: 375.396  Negative charged surface: 325.333  Volume: 394.375
  Hydrophobic surface: 640.516  Hydrophilic surface: 60.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.