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


ASINEX-ZINC04230833

 MMsINC code: MMs00320282
Type: Neutral
Formula: C19H24ClN6+
SMILES:   Clc1ccccc1C[NH+](Cc1cccnc1)Cc1nnnn1C(C)(C)C
InChI:   InChI=1/C19H23ClN6/c1-19(2,3)26-18(22-23-24-26)14-25(12-15-7-6-10-21-11-15)13-16-8-4-5-9-17(16)20/h4-11H,12-14H2,1-3H3/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)=46.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.896 g/mol  logS: -2.90193  SlogP: 3.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151095  Sterimol/B1: 2.17686  Sterimol/B2: 3.78571  Sterimol/B3: 5.05644
  Sterimol/B4: 8.54337  Sterimol/L: 15.9473 
 
 Surface and Volume Properties
  Accessible surface: 586.083  Positive charged surface: 356.259  Negative charged surface: 201.699  Volume: 365.5
  Hydrophobic surface: 506.095  Hydrophilic surface: 79.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs00320283
ASINEX-ZINC04230833