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


COMGENEX-ZINC06833318

 MMsINC code: MMs01212610
Type: Neutral
Formula: C20H26F2N2O3
SMILES:   Fc1cc(cc(F)c1)C(=O)N1C(COC12CCCCC2)C(=O)NC(CC)C
InChI:   InChI=1/C20H26F2N2O3/c1-3-13(2)23-18(25)17-12-27-20(7-5-4-6-8-20)24(17)19(26)14-9-15(21)11-16(22)10-14/h9-11,13,17H,3-8,12H2,1-2H3,(H,23,25)/t13-,17-/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)=281.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.435 g/mol  logS: -4.86232  SlogP: 3.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11369  Sterimol/B1: 2.14063  Sterimol/B2: 3.38769  Sterimol/B3: 4.45098
  Sterimol/B4: 9.47963  Sterimol/L: 13.9181 
 
 Surface and Volume Properties
  Accessible surface: 555.323  Positive charged surface: 368.465  Negative charged surface: 186.857  Volume: 340.625
  Hydrophobic surface: 492.953  Hydrophilic surface: 62.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.