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


IFLAB-ZINC02685013

 MMsINC code: MMs01993063
Type: Ionized
Formula: C14H23N4+
SMILES:   [NH+](CCCNc1[nH]c2c(n1)cccc2)(CC)CC
InChI:   InChI=1/C14H22N4/c1-3-18(4-2)11-7-10-15-14-16-12-8-5-6-9-13(12)17-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,15,16,17)/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)=16.2881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.366 g/mol  logS: -2.93247  SlogP: 1.2896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445082  Sterimol/B1: 2.31343  Sterimol/B2: 3.12004  Sterimol/B3: 3.87544
  Sterimol/B4: 6.18043  Sterimol/L: 17.0299 
 
 Surface and Volume Properties
  Accessible surface: 538.109  Positive charged surface: 389.862  Negative charged surface: 148.247  Volume: 272
  Hydrophobic surface: 399.98  Hydrophilic surface: 138.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs01993061
IFLAB-ZINC02685013