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


COMGENEX-ZINC06733735

 MMsINC code: MMs01196547
Type: Neutral
Formula: C23H27FN4OS
SMILES:   s1nc(nc1N(C(CC)C)CCC(=O)Nc1ccccc1F)Cc1ccc(cc1)C
InChI:   InChI=1/C23H27FN4OS/c1-4-17(3)28(14-13-22(29)25-20-8-6-5-7-19(20)24)23-26-21(27-30-23)15-18-11-9-16(2)10-12-18/h5-12,17H,4,13-15H2,1-3H3,(H,25,29)/t17-/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)=108.842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.56 g/mol  logS: -6.38869  SlogP: 5.21009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155188  Sterimol/B1: 2.45425  Sterimol/B2: 4.69654  Sterimol/B3: 7.0165
  Sterimol/B4: 10.0195  Sterimol/L: 16.1676 
 
 Surface and Volume Properties
  Accessible surface: 717.622  Positive charged surface: 460.328  Negative charged surface: 257.294  Volume: 412.5
  Hydrophobic surface: 610.941  Hydrophilic surface: 106.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.