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


COMGENEX-ZINC06690543

 MMsINC code: MMs01185973
Type: Neutral
Formula: C25H28FN3O2
SMILES:   Fc1ccc(cc1)C(=O)N(CC1OCCC1)Cc1nccn1Cc1cc(ccc1C)C
InChI:   InChI=1/C25H28FN3O2/c1-18-5-6-19(2)21(14-18)15-28-12-11-27-24(28)17-29(16-23-4-3-13-31-23)25(30)20-7-9-22(26)10-8-20/h5-12,14,23H,3-4,13,15-17H2,1-2H3/t23-/m0/s1

Download   format file 
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)=157.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.516 g/mol  logS: -5.22871  SlogP: 5.04154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210347  Sterimol/B1: 2.43631  Sterimol/B2: 3.35834  Sterimol/B3: 8.74342
  Sterimol/B4: 9.12451  Sterimol/L: 15.6631 
 
 Surface and Volume Properties
  Accessible surface: 690.967  Positive charged surface: 451.634  Negative charged surface: 239.333  Volume: 411.875
  Hydrophobic surface: 636.09  Hydrophilic surface: 54.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.