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


PUBCHEM-ZINC03688062

 MMsINC code: MMs03042484
Type: Neutral
Formula: C21H23F3N2O
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cccc(C)c3OC)c2CCCCN)cc1
InChI:   InChI=1/C21H23F3N2O/c1-13-6-5-8-16(20(13)27-2)19-15(7-3-4-11-25)17-12-14(21(22,23)24)9-10-18(17)26-19/h5-6,8-10,12,26H,3-4,7,11,25H2,1-2H3

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)=76.4934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.422 g/mol  logS: -5.46729  SlogP: 5.76359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155054  Sterimol/B1: 3.55283  Sterimol/B2: 3.89577  Sterimol/B3: 4.5308
  Sterimol/B4: 9.57356  Sterimol/L: 15.3194 
 
 Surface and Volume Properties
  Accessible surface: 632.61  Positive charged surface: 383.789  Negative charged surface: 245.432  Volume: 354.125
  Hydrophobic surface: 434.489  Hydrophilic surface: 198.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042485
PUBCHEM-ZINC03688062