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


ENAMINE-ZINC05937395

 MMsINC code: MMs01646392
Type: Tautomer
Formula: C18H19Cl2N3
SMILES:   Clc1cc(Cl)cnc1N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C18H19Cl2N3/c19-16-13-17(20)18(21-14-16)23-11-9-22(10-12-23)8-4-7-15-5-2-1-3-6-15/h1-7,13-14H,8-12H2/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)=131.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.277 g/mol  logS: -4.15444  SlogP: 4.2238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608326  Sterimol/B1: 2.74199  Sterimol/B2: 3.75779  Sterimol/B3: 4.29971
  Sterimol/B4: 5.97624  Sterimol/L: 18.8155 
 
 Surface and Volume Properties
  Accessible surface: 608.708  Positive charged surface: 346.446  Negative charged surface: 262.262  Volume: 326.375
  Hydrophobic surface: 576.974  Hydrophilic surface: 31.734
 
 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:  
   
Parent related molecule:


MMs01646391
ENAMINE-ZINC05937395