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


ASINEX-ZINC01355740

 MMsINC code: MMs00244165
Type: Neutral
Formula: C17H24N4OS
SMILES:   S(CC(=O)NC(C)(C)C)c1nnc(n1CCc1ccccc1)C
InChI:   InChI=1/C17H24N4OS/c1-13-19-20-16(23-12-15(22)18-17(2,3)4)21(13)11-10-14-8-6-5-7-9-14/h5-9H,10-12H2,1-4H3,(H,18,22)

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)=56.1874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.472 g/mol  logS: -4.47639  SlogP: 3.10239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321002  Sterimol/B1: 2.52551  Sterimol/B2: 3.50462  Sterimol/B3: 3.6474
  Sterimol/B4: 9.60419  Sterimol/L: 18.031 
 
 Surface and Volume Properties
  Accessible surface: 617.915  Positive charged surface: 381.459  Negative charged surface: 236.456  Volume: 336.375
  Hydrophobic surface: 466.586  Hydrophilic surface: 151.329
 
 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.