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


ASINEX-ZINC00279572

 MMsINC code: MMs00106864
Type: Tautomer
Formula: C15H28N2+2
SMILES:   [NH+](CC[NH+](Cc1ccc(cc1)C)C)(CC)CC
InChI:   InChI=1/C15H26N2/c1-5-17(6-2)12-11-16(4)13-15-9-7-14(3)8-10-15/h7-10H,5-6,11-13H2,1-4H3/p+2

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)=71.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.403 g/mol  logS: -2.23378  SlogP: 0.20082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613195  Sterimol/B1: 2.57516  Sterimol/B2: 2.85117  Sterimol/B3: 4.19258
  Sterimol/B4: 6.23024  Sterimol/L: 16.0904 
 
 Surface and Volume Properties
  Accessible surface: 548.392  Positive charged surface: 420.06  Negative charged surface: 128.332  Volume: 284.875
  Hydrophobic surface: 457.199  Hydrophilic surface: 91.193
 
 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:  
   
Parent related molecule:


MMs00106863
ASINEX-ZINC00279572