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


PUBCHEM-ZINC00534779

MMsINC code: MMs02700427

Type: Neutral
Formula: C21H22FN2+
SMILES:   Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CCCc1ccccc1
InChI:   InChI=1/C21H22FN2/c22-19-12-10-18(11-13-19)20-16-23(21-9-5-15-24(20)21)14-4-8-17-6-2-1-3-7-17/h1-3,6-7,10-13,16H,4-5,8-9,14-15H2/q+1

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)=79.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.419 g/mol  logS: -4.69149  SlogP: 4.69344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800331  Sterimol/B1: 2.24374  Sterimol/B2: 4.44598  Sterimol/B3: 5.59123
  Sterimol/B4: 6.89149  Sterimol/L: 17.0872 
 
 Surface and Volume Properties
  Accessible surface: 600.504  Positive charged surface: 385.756  Negative charged surface: 214.748  Volume: 329
  Hydrophobic surface: 563.668  Hydrophilic surface: 36.836
 
 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: no related molecules available.