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


COMGENEX-ZINC06833332

 MMsINC code: MMs01212625
Type: Neutral
Formula: C21H25F3N2O3
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C21H25F3N2O3/c1-13-8-10-20(11-9-13)26(17(12-29-20)18(27)25-16-6-7-16)19(28)14-2-4-15(5-3-14)21(22,23)24/h2-5,13,16-17H,6-12H2,1H3,(H,25,27)/t13-,17-,20-/m1/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)=300.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.436 g/mol  logS: -5.54032  SlogP: 4.0429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100594  Sterimol/B1: 3.21355  Sterimol/B2: 4.25433  Sterimol/B3: 4.4563
  Sterimol/B4: 7.21639  Sterimol/L: 14.0606 
 
 Surface and Volume Properties
  Accessible surface: 584.737  Positive charged surface: 346.421  Negative charged surface: 238.316  Volume: 359.5
  Hydrophobic surface: 402.969  Hydrophilic surface: 181.768
 
 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.