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


CHEMDIV-ZINC02275861

 MMsINC code: MMs00872888
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1c2c(ncnc2NCCO)c2c3CC(OCc3c(nc12)CC(C)C)(C)C
InChI:   InChI=1/C20H26N4O2S/c1-11(2)7-14-13-9-26-20(3,4)8-12(13)15-16-17(27-19(15)24-14)18(21-5-6-25)23-10-22-16/h10-11,25H,5-9H2,1-4H3,(H,21,22,23)

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)=107.559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -5.51528  SlogP: 3.95984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475152  Sterimol/B1: 2.36687  Sterimol/B2: 3.2274  Sterimol/B3: 3.41517
  Sterimol/B4: 9.80063  Sterimol/L: 17.0476 
 
 Surface and Volume Properties
  Accessible surface: 631.995  Positive charged surface: 461.064  Negative charged surface: 166.033  Volume: 364.875
  Hydrophobic surface: 404.836  Hydrophilic surface: 227.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.