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


COMGENEX-ZINC06776153

 MMsINC code: MMs01208365
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc2N(CC(=O)NC(C)c3ccccc3)C(=O)N(CCC)C(=O)c2cc1
InChI:   InChI=1/C21H22ClN3O3/c1-3-11-24-20(27)17-10-9-16(22)12-18(17)25(21(24)28)13-19(26)23-14(2)15-7-5-4-6-8-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,26)/t14-/m1/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)=53.3094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.25687  SlogP: 4.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648338  Sterimol/B1: 2.23801  Sterimol/B2: 3.7096  Sterimol/B3: 3.85903
  Sterimol/B4: 11.2538  Sterimol/L: 16.8387 
 
 Surface and Volume Properties
  Accessible surface: 666.498  Positive charged surface: 369.525  Negative charged surface: 296.973  Volume: 373.25
  Hydrophobic surface: 537.212  Hydrophilic surface: 129.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.