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


CHEMBLOCK-ZINC04754053

 MMsINC code: MMs00577499
Type: Neutral
Formula: C19H22Cl2N2O3
SMILES:   Clc1nc(Cl)cc(C)c1C(=O)NCCc1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C19H22Cl2N2O3/c1-4-25-14-7-6-13(11-15(14)26-5-2)8-9-22-19(24)17-12(3)10-16(20)23-18(17)21/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,22,24)

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)=81.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.302 g/mol  logS: -5.42244  SlogP: 4.46669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275989  Sterimol/B1: 3.06996  Sterimol/B2: 3.7496  Sterimol/B3: 3.86226
  Sterimol/B4: 8.27163  Sterimol/L: 20.5674 
 
 Surface and Volume Properties
  Accessible surface: 700.785  Positive charged surface: 390.572  Negative charged surface: 310.213  Volume: 363.75
  Hydrophobic surface: 578.209  Hydrophilic surface: 122.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.