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


COMGENEX-ZINC06801705

 MMsINC code: MMs01211081
Type: Neutral
Formula: C20H24F2N2O3
SMILES:   Fc1cc(F)ccc1C(=O)N1C(COC12CCC(CC2)C)C(=O)NC1CC1
InChI:   InChI=1/C20H24F2N2O3/c1-12-6-8-20(9-7-12)24(17(11-27-20)18(25)23-14-3-4-14)19(26)15-5-2-13(21)10-16(15)22/h2,5,10,12,14,17H,3-4,6-9,11H2,1H3,(H,23,25)/t12-,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)=279.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.419 g/mol  logS: -5.07373  SlogP: 2.9908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105686  Sterimol/B1: 3.28109  Sterimol/B2: 4.35742  Sterimol/B3: 4.67189
  Sterimol/B4: 6.53366  Sterimol/L: 14.355 
 
 Surface and Volume Properties
  Accessible surface: 555.682  Positive charged surface: 359.652  Negative charged surface: 196.03  Volume: 339.625
  Hydrophobic surface: 465.713  Hydrophilic surface: 89.969
 
 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.