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


COMGENEX-ZINC04419029

 MMsINC code: MMs01137723
Type: Neutral
Formula: C25H27FN2O2
SMILES:   Fc1ccccc1-n1c(cc(C(=O)NC2CCCCC2)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H27FN2O2/c1-17-21(25(29)27-19-8-4-3-5-9-19)16-24(18-12-14-20(30-2)15-13-18)28(17)23-11-7-6-10-22(23)26/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,27,29)

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)=111.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.501 g/mol  logS: -6.21717  SlogP: 5.66292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485657  Sterimol/B1: 2.33304  Sterimol/B2: 3.40187  Sterimol/B3: 4.07637
  Sterimol/B4: 10.3167  Sterimol/L: 17.4743 
 
 Surface and Volume Properties
  Accessible surface: 693.247  Positive charged surface: 459.709  Negative charged surface: 233.538  Volume: 400.5
  Hydrophobic surface: 649.238  Hydrophilic surface: 44.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.