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


PUBCHEM-ZINC03688047

 MMsINC code: MMs03042471
Type: Ionized
Formula: C24H24F3N2O+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc4c(cc3OC)cccc4)c2CCCC[NH3+])cc1
InChI:   InChI=1/C24H23F3N2O/c1-30-22-13-16-7-3-2-6-15(16)12-20(22)23-18(8-4-5-11-28)19-14-17(24(25,26)27)9-10-21(19)29-23/h2-3,6-7,9-10,12-14,29H,4-5,8,11,28H2,1H3/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)=74.3797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.463 g/mol  logS: -7.16031  SlogP: 5.89157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215373  Sterimol/B1: 2.28676  Sterimol/B2: 4.87244  Sterimol/B3: 8.53617
  Sterimol/B4: 8.78722  Sterimol/L: 17.1195 
 
 Surface and Volume Properties
  Accessible surface: 704.266  Positive charged surface: 434.898  Negative charged surface: 254.422  Volume: 392.125
  Hydrophobic surface: 498.234  Hydrophilic surface: 206.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03042470
PUBCHEM-ZINC03688047