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


ASINEX-ZINC00238097

 MMsINC code: MMs00096364
Type: Ionized
Formula: C18H21N4+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H20N4/c1-2-6-17-16(5-1)15(13-20-17)14-21-9-11-22(12-10-21)18-7-3-4-8-19-18/h1-8,13,20H,9-12,14H2/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)=71.0497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.394 g/mol  logS: -2.44555  SlogP: 1.7344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965798  Sterimol/B1: 2.40996  Sterimol/B2: 2.43819  Sterimol/B3: 5.36891
  Sterimol/B4: 5.67406  Sterimol/L: 17.0416 
 
 Surface and Volume Properties
  Accessible surface: 558.661  Positive charged surface: 398.604  Negative charged surface: 156.533  Volume: 304.75
  Hydrophobic surface: 477.828  Hydrophilic surface: 80.833
 
 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:


MMs00096362
ASINEX-ZINC00238097