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


IBS-ZINC06664247

 MMsINC code: MMs01963538
Type: Neutral
Formula: C22H21F3N2O3
SMILES:   FC(F)(F)c1[nH]nc(c1-c1ccccc1OC)-c1ccc(OCC=C(C)C)cc1O
InChI:   InChI=1/C22H21F3N2O3/c1-13(2)10-11-30-14-8-9-15(17(28)12-14)20-19(21(27-26-20)22(23,24)25)16-6-4-5-7-18(16)29-3/h4-10,12,28H,11H2,1-3H3,(H,26,27)

Download   format file 
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)=124.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.415 g/mol  logS: -6.74779  SlogP: 6.1332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103905  Sterimol/B1: 3.27694  Sterimol/B2: 4.57011  Sterimol/B3: 6.38566
  Sterimol/B4: 7.17267  Sterimol/L: 17.8895 
 
 Surface and Volume Properties
  Accessible surface: 667.157  Positive charged surface: 407.347  Negative charged surface: 259.81  Volume: 374.375
  Hydrophobic surface: 456.176  Hydrophilic surface: 210.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.