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


PUBCHEM-ZINC05410609

 MMsINC code: MMs03260274
Type: Ionized
Formula: C12H26N2O2+2
SMILES:   O=CCCC[NH2+]CCCC[NH2+]CCCC=O
InChI:   InChI=1/C12H24N2O2/c15-11-5-3-9-13-7-1-2-8-14-10-4-6-12-16/h11-14H,1-10H2/p+2

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)=18.7634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.352 g/mol  logS: 0.28834  SlogP: -1.1484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0201551  Sterimol/B1: 2.33332  Sterimol/B2: 2.38261  Sterimol/B3: 2.81804
  Sterimol/B4: 3.09652  Sterimol/L: 21.1067 
 
 Surface and Volume Properties
  Accessible surface: 552.335  Positive charged surface: 449.953  Negative charged surface: 102.382  Volume: 262.875
  Hydrophobic surface: 359.039  Hydrophilic surface: 193.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03260273
PUBCHEM-ZINC05410609