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


COMGENEX-ZINC04807233

 MMsINC code: MMs01163522
Type: Neutral
Formula: C22H29FN2O3
SMILES:   Fc1cc(ccc1)Cn1cccc1CN(CC(O)COCC#C)CCCOC
InChI:   InChI=1/C22H29FN2O3/c1-3-12-28-18-22(26)17-24(10-6-13-27-2)16-21-9-5-11-25(21)15-19-7-4-8-20(23)14-19/h1,4-5,7-9,11,14,22,26H,6,10,12-13,15-18H2,2H3/t22-/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)=93.9763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.483 g/mol  logS: -3.01252  SlogP: 3.05751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262023  Sterimol/B1: 2.20358  Sterimol/B2: 5.36952  Sterimol/B3: 5.64027
  Sterimol/B4: 9.89112  Sterimol/L: 17.1577 
 
 Surface and Volume Properties
  Accessible surface: 692.456  Positive charged surface: 442.61  Negative charged surface: 249.846  Volume: 394.375
  Hydrophobic surface: 582.485  Hydrophilic surface: 109.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01163523
COMGENEX-ZINC04807233