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


PUBCHEM-ZINC05842702

 MMsINC code: MMs03411675
Type: Ionized
Formula: C12H26N2+2
SMILES:   [NH3+]C1CCCCC1C1CCCCC1[NH3+]
InChI:   InChI=1/C12H24N2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h9-12H,1-8,13-14H2/p+2/t9-,10+,11-,12-/m0/s1

Download   format file 
Drug Similarity  |  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)=38.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.354 g/mol  logS: -1.61588  SlogP: 0.5878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125903  Sterimol/B1: 2.46203  Sterimol/B2: 2.93411  Sterimol/B3: 3.67772
  Sterimol/B4: 6.0494  Sterimol/L: 12.3335 
 
 Surface and Volume Properties
  Accessible surface: 418.587  Positive charged surface: 371.421  Negative charged surface: 47.1661  Volume: 228.75
  Hydrophobic surface: 322.233  Hydrophilic surface: 96.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03411674
PUBCHEM-ZINC05842702