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


IBS-ZINC05177127

 MMsINC code: MMs01927503
Type: Neutral
Formula: C19H25N3OS
SMILES:   S(CCN(C)C)c1nc(nc2CC(OCc12)(C)C)-c1ccccc1
InChI:   InChI=1/C19H25N3OS/c1-19(2)12-16-15(13-23-19)18(24-11-10-22(3)4)21-17(20-16)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3

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)=68.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.495 g/mol  logS: -5.31136  SlogP: 3.91497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045364  Sterimol/B1: 2.03539  Sterimol/B2: 2.87153  Sterimol/B3: 4.61207
  Sterimol/B4: 9.71467  Sterimol/L: 16.3159 
 
 Surface and Volume Properties
  Accessible surface: 620.416  Positive charged surface: 440.596  Negative charged surface: 174.695  Volume: 346
  Hydrophobic surface: 508.507  Hydrophilic surface: 111.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01927504
IBS-ZINC05177127