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


ASINEX-ZINC02568410

 MMsINC code: MMs00275014
Type: Ionized
Formula: C12H18N3+
SMILES:   [NH3+]CCCCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H17N3/c13-9-5-1-2-8-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,1-2,5,8-9,13H2,(H,14,15)/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)=14.9498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.297 g/mol  logS: -1.94371  SlogP: 1.51757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318172  Sterimol/B1: 2.29573  Sterimol/B2: 3.76514  Sterimol/B3: 3.8146
  Sterimol/B4: 3.99636  Sterimol/L: 16.4021 
 
 Surface and Volume Properties
  Accessible surface: 472.169  Positive charged surface: 362.127  Negative charged surface: 110.042  Volume: 221
  Hydrophobic surface: 348.356  Hydrophilic surface: 123.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00275012
ASINEX-ZINC02568410