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


PUBCHEM-ZINC00236710

 MMsINC code: MMs02643342
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H18ClN3/c17-15-6-4-14(5-7-15)13-19-9-11-20(12-10-19)16-3-1-2-8-18-16/h1-8H,9-13H2/p+1

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)=75.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.802 g/mol  logS: -2.88994  SlogP: 1.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688059  Sterimol/B1: 2.44212  Sterimol/B2: 3.24823  Sterimol/B3: 3.83575
  Sterimol/B4: 5.81952  Sterimol/L: 17.6156 
 
 Surface and Volume Properties
  Accessible surface: 537.023  Positive charged surface: 353.475  Negative charged surface: 183.549  Volume: 287.25
  Hydrophobic surface: 494.03  Hydrophilic surface: 42.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02643341
PUBCHEM-ZINC00236710