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


IBS-ZINC02090217

 MMsINC code: MMs01782019
Type: Tautomer
Formula: C13H30N2+2
SMILES:   [NH+](CCC[NH2+]C(CCC=C(C)C)C)(C)C
InChI:   InChI=1/C13H28N2/c1-12(2)8-6-9-13(3)14-10-7-11-15(4)5/h8,13-14H,6-7,9-11H2,1-5H3/p+2/t13-/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)=31.6329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.397 g/mol  logS: -1.60319  SlogP: 0.2193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608938  Sterimol/B1: 2.26399  Sterimol/B2: 2.63461  Sterimol/B3: 4.23066
  Sterimol/B4: 7.86974  Sterimol/L: 16.1881 
 
 Surface and Volume Properties
  Accessible surface: 540.54  Positive charged surface: 457.702  Negative charged surface: 82.8388  Volume: 270.375
  Hydrophobic surface: 435.845  Hydrophilic surface: 104.695
 
 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:


MMs01782018
IBS-ZINC02090217