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


COMGENEX-ZINC06723848

 MMsINC code: MMs01194591
Type: Neutral
Formula: C24H28FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N(Cc1nccn1Cc1c(cc(cc1C)C)C)CCOC
InChI:   InChI=1/C24H28FN3O2/c1-17-12-18(2)22(19(3)13-17)15-27-9-8-26-23(27)16-28(10-11-30-4)24(29)20-6-5-7-21(25)14-20/h5-9,12-14H,10-11,15-16H2,1-4H3

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)=170.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.505 g/mol  logS: -5.15025  SlogP: 4.81736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866367  Sterimol/B1: 3.85201  Sterimol/B2: 5.01593  Sterimol/B3: 5.06096
  Sterimol/B4: 5.86119  Sterimol/L: 17.2617 
 
 Surface and Volume Properties
  Accessible surface: 666.585  Positive charged surface: 463.916  Negative charged surface: 202.668  Volume: 406.125
  Hydrophobic surface: 624.577  Hydrophilic surface: 42.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.