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


COMGENEX-ZINC04372330

 MMsINC code: MMs01133279
Type: Neutral
Formula: C21H24FN3O3
SMILES:   Fc1cc(ccc1)C(=O)Nc1cc(C(=O)NCCOC)c(N2CCCC2)cc1
InChI:   InChI=1/C21H24FN3O3/c1-28-12-9-23-21(27)18-14-17(7-8-19(18)25-10-2-3-11-25)24-20(26)15-5-4-6-16(22)13-15/h4-8,13-14H,2-3,9-12H2,1H3,(H,23,27)(H,24,26)

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)=156.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.439 g/mol  logS: -4.41841  SlogP: 3.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492025  Sterimol/B1: 2.31732  Sterimol/B2: 2.81336  Sterimol/B3: 4.10011
  Sterimol/B4: 12.1685  Sterimol/L: 16.929 
 
 Surface and Volume Properties
  Accessible surface: 674.017  Positive charged surface: 475.905  Negative charged surface: 198.112  Volume: 365.875
  Hydrophobic surface: 587.029  Hydrophilic surface: 86.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.