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


PUBCHEM-ZINC02954016

 MMsINC code: MMs02966078
Type: Neutral
Formula: C25H20F3N3O3
SMILES:   FC(F)(F)c1ccc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccc(cc2)C)c(cnc3C)CO)
cc1
InChI:   InChI=1/C25H20F3N3O3/c1-14-3-7-18(8-4-14)30-23(33)21-11-20-16(13-32)12-29-15(2)22(20)34-24(21)31-19-9-5-17(6-10-19)25(26,27)28/h3-12,32H,13H2,1-2H3,(H,30,33)/b31-24+

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)=166.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.447 g/mol  logS: -7.05239  SlogP: 5.93214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850886  Sterimol/B1: 3.31512  Sterimol/B2: 4.38878  Sterimol/B3: 5.31334
  Sterimol/B4: 7.01569  Sterimol/L: 16.822 
 
 Surface and Volume Properties
  Accessible surface: 649.803  Positive charged surface: 393.75  Negative charged surface: 256.053  Volume: 405.125
  Hydrophobic surface: 463.523  Hydrophilic surface: 186.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.