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


ENAMINE-ZINC03250122

 MMsINC code: MMs01330167
Type: Neutral
Formula: C26H20F4N4O3
SMILES:   FC(F)Oc1cc(OC(F)F)ccc1C(NNC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1)=
C
InChI:   InChI=1/C26H20F4N4O3/c1-16(20-13-12-19(36-25(27)28)14-22(20)37-26(29)30)31-32-24(35)21-15-34(18-10-6-3-7-11-18)33-23(21)17-8-4-2-5-9-17/h2-15,25-26,31H,1H2,(H,32,35)

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)=164.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.463 g/mol  logS: -6.37557  SlogP: 6.4872  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509571  Sterimol/B1: 4.07212  Sterimol/B2: 4.15549  Sterimol/B3: 4.80153
  Sterimol/B4: 10.511  Sterimol/L: 21.1295 
 
 Surface and Volume Properties
  Accessible surface: 790.23  Positive charged surface: 376.357  Negative charged surface: 413.872  Volume: 440.875
  Hydrophobic surface: 518.134  Hydrophilic surface: 272.096
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.