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


ASINEX-ZINC04966944

 MMsINC code: MMs00415769
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NCCC(C)C)c1nc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C21H23N3OS/c1-15(2)12-13-22-19(25)14-26-21-17-10-6-7-11-18(17)23-20(24-21)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,22,25)

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)=64.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.88473  SlogP: 4.5512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136624  Sterimol/B1: 2.39979  Sterimol/B2: 3.75691  Sterimol/B3: 6.39771
  Sterimol/B4: 7.71858  Sterimol/L: 18.4331 
 
 Surface and Volume Properties
  Accessible surface: 667.409  Positive charged surface: 398.537  Negative charged surface: 258.606  Volume: 361.75
  Hydrophobic surface: 521.186  Hydrophilic surface: 146.223
 
 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.