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


COMGENEX-ZINC04590244

 MMsINC code: MMs01150408
Type: Neutral
Formula: C23H27FN4O2
SMILES:   Fc1ccccc1-c1nc(OCC(C)C)nn1-c1ccc(NC(=O)CCCC)cc1
InChI:   InChI=1/C23H27FN4O2/c1-4-5-10-21(29)25-17-11-13-18(14-12-17)28-22(19-8-6-7-9-20(19)24)26-23(27-28)30-15-16(2)3/h6-9,11-14,16H,4-5,10,15H2,1-3H3,(H,25,29)

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)=93.4671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.493 g/mol  logS: -7.50642  SlogP: 5.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254193  Sterimol/B1: 3.23521  Sterimol/B2: 3.23834  Sterimol/B3: 3.31734
  Sterimol/B4: 10.1888  Sterimol/L: 22.1962 
 
 Surface and Volume Properties
  Accessible surface: 746.509  Positive charged surface: 492.158  Negative charged surface: 254.352  Volume: 403.75
  Hydrophobic surface: 599.356  Hydrophilic surface: 147.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.