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


COMGENEX-ZINC04356478

 MMsINC code: MMs01132168
Type: Neutral
Formula: C24H28FN3O3
SMILES:   Fc1ccc(-n2nc(cc2C(=O)N(CCC)CCC)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C24H28FN3O3/c1-5-13-27(14-6-2)24(29)22-16-21(20-12-11-19(30-3)15-23(20)31-4)26-28(22)18-9-7-17(25)8-10-18/h7-12,15-16H,5-6,13-14H2,1-4H3

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)=173.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.504 g/mol  logS: -5.58073  SlogP: 4.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542162  Sterimol/B1: 2.33695  Sterimol/B2: 2.45377  Sterimol/B3: 4.58373
  Sterimol/B4: 11.2841  Sterimol/L: 17.6262 
 
 Surface and Volume Properties
  Accessible surface: 712.254  Positive charged surface: 492.181  Negative charged surface: 220.073  Volume: 410.875
  Hydrophobic surface: 627.707  Hydrophilic surface: 84.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.