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


PUBCHEM-ZINC03688041

 MMsINC code: MMs03042463
Type: Ionized
Formula: C21H24F3N2O2+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cccc(OC)c3OC)c2CCCC[NH3+])cc1
InChI:   InChI=1/C21H23F3N2O2/c1-27-18-8-5-7-15(20(18)28-2)19-14(6-3-4-11-25)16-12-13(21(22,23)24)9-10-17(16)26-19/h5,7-10,12,26H,3-4,6,11,25H2,1-2H3/p+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)=76.0409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.429 g/mol  logS: -5.33281  SlogP: 4.74697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751213  Sterimol/B1: 3.16924  Sterimol/B2: 3.71999  Sterimol/B3: 6.43687
  Sterimol/B4: 7.17652  Sterimol/L: 15.9865 
 
 Surface and Volume Properties
  Accessible surface: 666.454  Positive charged surface: 451.042  Negative charged surface: 211.137  Volume: 367.375
  Hydrophobic surface: 457.653  Hydrophilic surface: 208.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03042462
PUBCHEM-ZINC03688041