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


PUBCHEM-ZINC03725600

 MMsINC code: MMs03057917
Type: Ionized
Formula: C20H24F3N2O+
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C20H23F3N2O/c1-2-26-18-9-5-16(6-10-18)19(25-13-11-24-12-14-25)15-3-7-17(8-4-15)20(21,22)23/h3-10,19,24H,2,11-14H2,1H3/p+1/t19-/m1/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)=98.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.419 g/mol  logS: -4.34976  SlogP: 3.0886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127048  Sterimol/B1: 3.41345  Sterimol/B2: 4.5798  Sterimol/B3: 6.11315
  Sterimol/B4: 7.39241  Sterimol/L: 15.4875 
 
 Surface and Volume Properties
  Accessible surface: 629.631  Positive charged surface: 401.511  Negative charged surface: 228.121  Volume: 347.875
  Hydrophobic surface: 459.452  Hydrophilic surface: 170.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03057916
PUBCHEM-ZINC03725600