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


ASINEX-ZINC04234461

 MMsINC code: MMs00321064
Type: Neutral
Formula: C18H22ClN4+
SMILES:   Clc1ccc(cc1)Cn1c2nc(C)c(N)cc2[nH+]c1CCCC
InChI:   InChI=1/C18H21ClN4/c1-3-4-5-17-22-16-10-15(20)12(2)21-18(16)23(17)11-13-6-8-14(19)9-7-13/h6-10H,3-5,11,20H2,1-2H3/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)=46.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.855 g/mol  logS: -5.41408  SlogP: 4.05169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106236  Sterimol/B1: 2.53635  Sterimol/B2: 2.82261  Sterimol/B3: 4.4198
  Sterimol/B4: 10.6775  Sterimol/L: 14.9967 
 
 Surface and Volume Properties
  Accessible surface: 600.374  Positive charged surface: 383.935  Negative charged surface: 216.439  Volume: 328.375
  Hydrophobic surface: 472.902  Hydrophilic surface: 127.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:  
   

Ions/Tautomers related molecules


MMs00321065
ASINEX-ZINC04234461