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


COMGENEX-ZINC06712586

 MMsINC code: MMs01191962
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(cc1)C(=O)N1C(COC12CCCCC2)C(=O)NCc1ncccc1
InChI:   InChI=1/C22H24FN3O3/c23-17-9-7-16(8-10-17)21(28)26-19(15-29-22(26)11-3-1-4-12-22)20(27)25-14-18-6-2-5-13-24-18/h2,5-10,13,19H,1,3-4,11-12,14-15H2,(H,25,27)/t19-/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)=236.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.37383  SlogP: 3.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847913  Sterimol/B1: 3.19604  Sterimol/B2: 4.3911  Sterimol/B3: 4.70407
  Sterimol/B4: 6.22698  Sterimol/L: 16.6569 
 
 Surface and Volume Properties
  Accessible surface: 602.802  Positive charged surface: 397.277  Negative charged surface: 205.525  Volume: 364
  Hydrophobic surface: 550.074  Hydrophilic surface: 52.728
 
 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: no related molecules available.