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


CHEMDIV-ZINC05680681

 MMsINC code: MMs00997170
Type: Neutral
Formula: C20H20Cl2N2O
SMILES:   Clc1ccc(Cl)cc1C(=O)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C20H20Cl2N2O/c21-17-8-9-19(22)18(15-17)20(25)24-13-11-23(12-14-24)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/b7-4+

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)=97.7324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.299 g/mol  logS: -5.21405  SlogP: 4.4646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442251  Sterimol/B1: 3.44689  Sterimol/B2: 3.88862  Sterimol/B3: 4.38195
  Sterimol/B4: 5.07823  Sterimol/L: 19.0897 
 
 Surface and Volume Properties
  Accessible surface: 633.802  Positive charged surface: 329.574  Negative charged surface: 304.228  Volume: 350.875
  Hydrophobic surface: 589.518  Hydrophilic surface: 44.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00997171
CHEMDIV-ZINC05680681