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


ENAMINE-ZINC03253197

 MMsINC code: MMs01331924
Type: Neutral
Formula: C27H22F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N(CC)c2c3c(ccc2)cccc3)=O)ccc1
InChI:   InChI=1/C27H22F3N3O3/c1-2-33(23-14-5-9-18-8-3-4-12-21(18)23)24(34)17-36-26(35)22-13-7-15-31-25(22)32-20-11-6-10-19(16-20)27(28,29)30/h3-16H,2,17H2,1H3,(H,31,32)

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)=159.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.485 g/mol  logS: -7.59213  SlogP: 6.5186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613536  Sterimol/B1: 2.73383  Sterimol/B2: 3.89943  Sterimol/B3: 5.38115
  Sterimol/B4: 9.0899  Sterimol/L: 20.7083 
 
 Surface and Volume Properties
  Accessible surface: 773.156  Positive charged surface: 400.865  Negative charged surface: 363.977  Volume: 439.875
  Hydrophobic surface: 573.961  Hydrophilic surface: 199.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.