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


ENAMINE-ZINC03326650

MMsINC code: MMs01373677

Type: Neutral
Formula: C19H20N6OS
SMILES:   s1c2nc(nc(-n3nnc4c3cccc4)c2c(C)c1C)CN1CCOCC1
InChI:   InChI=1/C19H20N6OS/c1-12-13(2)27-19-17(12)18(25-15-6-4-3-5-14(15)22-23-25)20-16(21-19)11-24-7-9-26-10-8-24/h3-6H,7-11H2,1-2H3

Download   format file 
Drug Similarity  |  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)=137.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.476 g/mol  logS: -4.82219  SlogP: 3.14064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961136  Sterimol/B1: 3.31853  Sterimol/B2: 4.24861  Sterimol/B3: 5.25051
  Sterimol/B4: 8.34206  Sterimol/L: 14.3221 
 
 Surface and Volume Properties
  Accessible surface: 621.773  Positive charged surface: 384.628  Negative charged surface: 232.157  Volume: 350
  Hydrophobic surface: 528.341  Hydrophilic surface: 93.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.