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


ASINEX-ZINC00278759

 MMsINC code: MMs00106680
Type: Tautomer
Formula: C13H23FN2+2
SMILES:   Fc1cc(ccc1)C[NH+](CC[NH+](C)C)CC
InChI:   InChI=1/C13H21FN2/c1-4-16(9-8-15(2)3)11-12-6-5-7-13(14)10-12/h5-7,10H,4,8-9,11H2,1-3H3/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)=68.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.339 g/mol  logS: -1.72763  SlogP: -0.3586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815847  Sterimol/B1: 2.35892  Sterimol/B2: 3.22453  Sterimol/B3: 3.25362
  Sterimol/B4: 6.79898  Sterimol/L: 14.9428 
 
 Surface and Volume Properties
  Accessible surface: 483.962  Positive charged surface: 370.681  Negative charged surface: 113.281  Volume: 252.125
  Hydrophobic surface: 391.811  Hydrophilic surface: 92.151
 
 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:


MMs00106679
ASINEX-ZINC00278759