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


COMGENEX-ZINC06773389

 MMsINC code: MMs01205297
Type: Neutral
Formula: C21H27F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CC(CCC2)C)C(=O)NCCC
InChI:   InChI=1/C21H27F3N2O3/c1-3-10-25-18(27)17-13-29-20(9-5-6-14(2)12-20)26(17)19(28)15-7-4-8-16(11-15)21(22,23)24/h4,7-8,11,14,17H,3,5-6,9-10,12-13H2,1-2H3,(H,25,27)/t14-,17+,20-/m0/s1

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)=135.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.452 g/mol  logS: -5.51692  SlogP: 4.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145591  Sterimol/B1: 2.17067  Sterimol/B2: 3.42559  Sterimol/B3: 5.14745
  Sterimol/B4: 10.8984  Sterimol/L: 14.3228 
 
 Surface and Volume Properties
  Accessible surface: 624.292  Positive charged surface: 391.639  Negative charged surface: 232.654  Volume: 372.25
  Hydrophobic surface: 460.857  Hydrophilic surface: 163.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.