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


CHEMBRIDGE-ZINC01272821

 MMsINC code: MMs00693702
Type: Ionized
Formula: C20H26ClN4+
SMILES:   Clc1ccc(cc1)CNc1nc2c(n1CC[NH+](CC)CC)cccc2
InChI:   InChI=1/C20H25ClN4/c1-3-24(4-2)13-14-25-19-8-6-5-7-18(19)23-20(25)22-15-16-9-11-17(21)12-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)/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)=42.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.909 g/mol  logS: -5.1269  SlogP: 3.7593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105061  Sterimol/B1: 2.3613  Sterimol/B2: 2.74955  Sterimol/B3: 4.74245
  Sterimol/B4: 10.9653  Sterimol/L: 16.4514 
 
 Surface and Volume Properties
  Accessible surface: 647.328  Positive charged surface: 400.889  Negative charged surface: 246.439  Volume: 365.75
  Hydrophobic surface: 557.908  Hydrophilic surface: 89.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00693700
CHEMBRIDGE-ZINC01272821