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


PUBCHEM-ZINC06269283

 MMsINC code: MMs03650038
Type: Neutral
Formula: C17H19Cl2N3
SMILES:   Clc1cc(ccc1Cl)C(N1CCCNCC1)c1cccnc1
InChI:   InChI=1/C17H19Cl2N3/c18-15-5-4-13(11-16(15)19)17(14-3-1-6-21-12-14)22-9-2-7-20-8-10-22/h1,3-6,11-12,17,20H,2,7-10H2/t17-/m0/s1

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)=91.1784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.266 g/mol  logS: -3.35222  SlogP: 3.8686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240046  Sterimol/B1: 2.57426  Sterimol/B2: 3.5051  Sterimol/B3: 4.966
  Sterimol/B4: 9.9566  Sterimol/L: 12.3872 
 
 Surface and Volume Properties
  Accessible surface: 532.462  Positive charged surface: 323.416  Negative charged surface: 209.045  Volume: 310.5
  Hydrophobic surface: 489.495  Hydrophilic surface: 42.967
 
 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


MMs03650039
PUBCHEM-ZINC06269283