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


PUBCHEM-ZINC05807592

 MMsINC code: MMs03393762
Type: Ionized
Formula: C17H26ClN4+
SMILES:   Clc1cc2c(cc1)cnnc2NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-16-11-15(18)9-8-14(16)12-19-21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)/p+1/t13-/m1/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)=54.056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.876 g/mol  logS: -4.09812  SlogP: 2.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116685  Sterimol/B1: 2.24675  Sterimol/B2: 4.08505  Sterimol/B3: 4.82963
  Sterimol/B4: 9.15238  Sterimol/L: 16.0198 
 
 Surface and Volume Properties
  Accessible surface: 608.216  Positive charged surface: 393.016  Negative charged surface: 204.359  Volume: 332.125
  Hydrophobic surface: 495.837  Hydrophilic surface: 112.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03393761
PUBCHEM-ZINC05807592