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


PUBCHEM-ZINC03870097

 MMsINC code: MMs03079230
Type: Ionized
Formula: C12H31N4O+3
SMILES:   O=C(NCCC[NH2+]CCCC[NH2+]CCC[NH3+])C
InChI:   InChI=1/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/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)=22.2618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.407 g/mol  logS: 0.27038  SlogP: -2.9484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128867  Sterimol/B1: 2.12778  Sterimol/B2: 2.38369  Sterimol/B3: 2.3902
  Sterimol/B4: 3.97255  Sterimol/L: 23.1385 
 
 Surface and Volume Properties
  Accessible surface: 609.032  Positive charged surface: 535.155  Negative charged surface: 73.8776  Volume: 283.375
  Hydrophobic surface: 396.305  Hydrophilic surface: 212.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03079229
PUBCHEM-ZINC03870097