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


PUBCHEM-ZINC05957542

 MMsINC code: MMs03460365
Type: Ionized
Formula: C16H38N2+2
SMILES:   [NH+](CCCCCCCCCCCC[NH+](C)C)(C)C
InChI:   InChI=1/C16H36N2/c1-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(3)4/h5-16H2,1-4H3/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)=17.5526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.494 g/mol  logS: -3.23594  SlogP: 1.1764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180527  Sterimol/B1: 2.21126  Sterimol/B2: 2.3333  Sterimol/B3: 4.06404
  Sterimol/B4: 4.2264  Sterimol/L: 23.4384 
 
 Surface and Volume Properties
  Accessible surface: 653.249  Positive charged surface: 622.937  Negative charged surface: 30.3122  Volume: 328
  Hydrophobic surface: 538.321  Hydrophilic surface: 114.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03460364
PUBCHEM-ZINC05957542