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


PUBCHEM-ZINC03688023

 MMsINC code: MMs03042448
Type: Neutral
Formula: C21H23F3N2O2
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc(OC)c(OC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C21H23F3N2O2/c1-27-18-9-6-13(11-19(18)28-2)20-15(5-3-4-10-25)16-12-14(21(22,23)24)7-8-17(16)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3

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)=91.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.421 g/mol  logS: -5.3572  SlogP: 5.46377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148845  Sterimol/B1: 2.42461  Sterimol/B2: 5.40716  Sterimol/B3: 6.37077
  Sterimol/B4: 7.71625  Sterimol/L: 17.0788 
 
 Surface and Volume Properties
  Accessible surface: 662.665  Positive charged surface: 435.149  Negative charged surface: 223.585  Volume: 358.875
  Hydrophobic surface: 454.279  Hydrophilic surface: 208.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03042449
PUBCHEM-ZINC03688023