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


PUBCHEM-ZINC04647104

 MMsINC code: MMs03145267
Type: Neutral
Formula: C18H18Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1OCC(=O)N\N=C\CC(C)c1ccccc1
InChI:   InChI=1/C18H18Cl2N2O2/c1-13(14-5-3-2-4-6-14)9-10-21-22-18(23)12-24-17-11-15(19)7-8-16(17)20/h2-8,10-11,13H,9,12H2,1H3,(H,22,23)/b21-10+/t13-/m0/s1

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)=97.6542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.26 g/mol  logS: -5.54216  SlogP: 4.668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193795  Sterimol/B1: 2.28084  Sterimol/B2: 4.70407  Sterimol/B3: 4.92152
  Sterimol/B4: 5.40466  Sterimol/L: 20.9892 
 
 Surface and Volume Properties
  Accessible surface: 655.275  Positive charged surface: 326.158  Negative charged surface: 329.116  Volume: 335.375
  Hydrophobic surface: 550.014  Hydrophilic surface: 105.261
 
 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.