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


CHEMBRIDGE-ZINC02489870

 MMsINC code: MMs00710721
Type: Tautomer
Formula: C14H32N2+2
SMILES:   [NH+](CC(CCC=C(C)C)C)(CC[NH+](C)C)C
InChI:   InChI=1/C14H30N2/c1-13(2)8-7-9-14(3)12-16(6)11-10-15(4)5/h8,14H,7,9-12H2,1-6H3/p+2/t14-/m1/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)=64.5353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -1.92215  SlogP: 0.0281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662631  Sterimol/B1: 2.12911  Sterimol/B2: 3.05563  Sterimol/B3: 4.26844
  Sterimol/B4: 6.26478  Sterimol/L: 17.9129 
 
 Surface and Volume Properties
  Accessible surface: 564.508  Positive charged surface: 483.544  Negative charged surface: 80.9639  Volume: 289.75
  Hydrophobic surface: 447.754  Hydrophilic surface: 116.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs00710720
CHEMBRIDGE-ZINC02489870