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


COMGENEX-ZINC06713902

MMsINC code: MMs01192575

Type: Neutral
Formula: C22H25FN2O
SMILES:   Fc1cc(ccc1)C(CC(=O)NC(C)C)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C22H25FN2O/c1-4-25-14-20(18-10-5-6-11-21(18)25)19(13-22(26)24-15(2)3)16-8-7-9-17(23)12-16/h5-12,14-15,19H,4,13H2,1-3H3,(H,24,26)/t19-/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)=62.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.453 g/mol  logS: -4.57738  SlogP: 5.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186334  Sterimol/B1: 2.96939  Sterimol/B2: 4.78768  Sterimol/B3: 6.7222
  Sterimol/B4: 6.72481  Sterimol/L: 15.5338 
 
 Surface and Volume Properties
  Accessible surface: 636.288  Positive charged surface: 395.997  Negative charged surface: 236.566  Volume: 360.125
  Hydrophobic surface: 539.403  Hydrophilic surface: 96.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.