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


PUBCHEM-ZINC05418421

 MMsINC code: MMs03262972
Type: Neutral
Formula: C16H36N2
SMILES:   N(C(CCCCCC)CNCCCC)CCCC
InChI:   InChI=1/C16H36N2/c1-4-7-10-11-12-16(18-14-9-6-3)15-17-13-8-5-2/h16-18H,4-15H2,1-3H3/t16-/m1/s1

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)=13.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.478 g/mol  logS: -3.80268  SlogP: 4.1048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434207  Sterimol/B1: 2.53792  Sterimol/B2: 2.95938  Sterimol/B3: 3.24277
  Sterimol/B4: 8.32378  Sterimol/L: 19.6517 
 
 Surface and Volume Properties
  Accessible surface: 633.265  Positive charged surface: 519.776  Negative charged surface: 113.489  Volume: 322.25
  Hydrophobic surface: 535.649  Hydrophilic surface: 97.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs03262973
PUBCHEM-ZINC05418421