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


PUBCHEM-ZINC05826697

 MMsINC code: MMs03403330
Type: Neutral
Formula: C18H17Cl3N2O2
SMILES:   Clc1ccccc1/C(=N/NC(=O)CCCOc1ccc(Cl)cc1Cl)/C
InChI:   InChI=1/C18H17Cl3N2O2/c1-12(14-5-2-3-6-15(14)20)22-23-18(24)7-4-10-25-17-9-8-13(19)11-16(17)21/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,23,24)/b22-12-

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)=97.3009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.705 g/mol  logS: -6.20769  SlogP: 5.3462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264866  Sterimol/B1: 2.53647  Sterimol/B2: 3.05801  Sterimol/B3: 4.60277
  Sterimol/B4: 7.67922  Sterimol/L: 19.1244 
 
 Surface and Volume Properties
  Accessible surface: 670.039  Positive charged surface: 305.882  Negative charged surface: 364.157  Volume: 348.375
  Hydrophobic surface: 614.23  Hydrophilic surface: 55.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.