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


ASINEX-ZINC04894981

 MMsINC code: MMs00397497
Type: Neutral
Formula: C23H27N3OS
SMILES:   S(CC(=O)NCCC(C)C)c1nc(nc2c1cc(cc2)CC)-c1ccccc1
InChI:   InChI=1/C23H27N3OS/c1-4-17-10-11-20-19(14-17)23(28-15-21(27)24-13-12-16(2)3)26-22(25-20)18-8-6-5-7-9-18/h5-11,14,16H,4,12-13,15H2,1-3H3,(H,24,27)

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)=67.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -8.87387  SlogP: 5.11357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194497  Sterimol/B1: 2.05055  Sterimol/B2: 2.54463  Sterimol/B3: 4.32789
  Sterimol/B4: 13.073  Sterimol/L: 19.0326 
 
 Surface and Volume Properties
  Accessible surface: 724.513  Positive charged surface: 449.954  Negative charged surface: 264.201  Volume: 398.875
  Hydrophobic surface: 554.703  Hydrophilic surface: 169.81
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.