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


ASINEX-ZINC00869315

MMsINC code: MMs00200961

Type: Neutral
Formula: C16H15Cl2N3O3
SMILES:   Clc1cc(NC(=O)N2CCN(CC2)C(=O)c2occc2)ccc1Cl
InChI:   InChI=1/C16H15Cl2N3O3/c17-12-4-3-11(10-13(12)18)19-16(23)21-7-5-20(6-8-21)15(22)14-2-1-9-24-14/h1-4,9-10H,5-8H2,(H,19,23)

Download   format file 
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)=81.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.22 g/mol  logS: -4.52567  SlogP: 3.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349315  Sterimol/B1: 2.71587  Sterimol/B2: 3.7136  Sterimol/B3: 4.11816
  Sterimol/B4: 5.06938  Sterimol/L: 19.1974 
 
 Surface and Volume Properties
  Accessible surface: 584.899  Positive charged surface: 301.937  Negative charged surface: 282.962  Volume: 311.625
  Hydrophobic surface: 514.223  Hydrophilic surface: 70.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.