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


COMGENEX-ZINC06765368

 MMsINC code: MMs01200844
Type: Neutral
Formula: C20H28N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC)c1nc(C)c(C)c(n1)N(CCC)C
InChI:   InChI=1/C20H28N4OS/c1-6-12-24(5)18-14(3)15(4)22-20(23-18)26-13-16-8-10-17(11-9-16)19(25)21-7-2/h8-11H,6-7,12-13H2,1-5H3,(H,21,25)

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)=78.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.537 g/mol  logS: -5.39363  SlogP: 4.24804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503495  Sterimol/B1: 2.20956  Sterimol/B2: 3.33396  Sterimol/B3: 5.26345
  Sterimol/B4: 9.32731  Sterimol/L: 20.9872 
 
 Surface and Volume Properties
  Accessible surface: 713.071  Positive charged surface: 493.822  Negative charged surface: 219.249  Volume: 379.125
  Hydrophobic surface: 565.921  Hydrophilic surface: 147.15
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.