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


PUBCHEM-ZINC02523005

 MMsINC code: MMs02893410
Type: Ionized
Formula: C14H34N3+3
SMILES:   [NH2+](CCC[NH+](CC)CC)C1CC[NH+](CC1)CC
InChI:   InChI=1/C14H31N3/c1-4-16(5-2)11-7-10-15-14-8-12-17(6-3)13-9-14/h14-15H,4-13H2,1-3H3/p+3

Download   format file 
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)=42.1377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.447 g/mol  logS: -0.81587  SlogP: -2.0682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588837  Sterimol/B1: 2.61099  Sterimol/B2: 3.65814  Sterimol/B3: 4.53825
  Sterimol/B4: 5.08725  Sterimol/L: 17.6723 
 
 Surface and Volume Properties
  Accessible surface: 569.778  Positive charged surface: 494.699  Negative charged surface: 75.0789  Volume: 298.125
  Hydrophobic surface: 439.031  Hydrophilic surface: 130.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   
Parent related molecule:


MMs02893409
PUBCHEM-ZINC02523005