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


NCID-ZINC01689784

 MMsINC code: MMs02322206
Type: Neutral
Formula: C14H30N2+2
SMILES:   [NH+](CCCC#CC[NH+](CC)CC)(CC)CC
InChI:   InChI=1/C14H28N2/c1-5-15(6-2)13-11-9-10-12-14-16(7-3)8-4/h5-9,11,13-14H2,1-4H3/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)=16.5729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.408 g/mol  logS: -1.65831  SlogP: -0.380592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460619  Sterimol/B1: 2.33997  Sterimol/B2: 3.081  Sterimol/B3: 3.55182
  Sterimol/B4: 6.61862  Sterimol/L: 17.8296 
 
 Surface and Volume Properties
  Accessible surface: 556.423  Positive charged surface: 451.13  Negative charged surface: 105.293  Volume: 284.125
  Hydrophobic surface: 400.716  Hydrophilic surface: 155.707
 
 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:  
   

Ions/Tautomers related molecules


MMs02322207
NCID-ZINC01689784