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


PUBCHEM-ZINC06388167

 MMsINC code: MMs03701142
Type: Ionized
Formula: C19H26ClN3+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)c1ncc(cc1)CC
InChI:   InChI=1/C19H24ClN3/c1-2-15-4-9-18(22-14-15)19(16-5-7-17(20)8-6-16)23-12-3-10-21-11-13-23/h4-9,14,19,21H,2-3,10-13H2,1H3/p+2/t19-/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)=93.5861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.891 g/mol  logS: -3.39776  SlogP: 1.33427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188834  Sterimol/B1: 2.94821  Sterimol/B2: 4.7567  Sterimol/B3: 4.94463
  Sterimol/B4: 8.80225  Sterimol/L: 14.0529 
 
 Surface and Volume Properties
  Accessible surface: 598.613  Positive charged surface: 419.133  Negative charged surface: 179.48  Volume: 342.875
  Hydrophobic surface: 515.222  Hydrophilic surface: 83.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03701141
PUBCHEM-ZINC06388167