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


COMGENEX-ZINC06833441

 MMsINC code: MMs01212758
Type: Neutral
Formula: C21H27F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC(C)C
InChI:   InChI=1/C21H27F3N2O3/c1-13(2)25-18(27)17-12-29-20(9-7-14(3)8-10-20)26(17)19(28)15-5-4-6-16(11-15)21(22,23)24/h4-6,11,13-14,17H,7-10,12H2,1-3H3,(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)=279.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.452 g/mol  logS: -5.64236  SlogP: 4.2889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128502  Sterimol/B1: 3.32746  Sterimol/B2: 4.28948  Sterimol/B3: 5.4373
  Sterimol/B4: 6.91678  Sterimol/L: 14.3705 
 
 Surface and Volume Properties
  Accessible surface: 598.89  Positive charged surface: 357.919  Negative charged surface: 240.97  Volume: 365
  Hydrophobic surface: 405.525  Hydrophilic surface: 193.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.