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


ENAMINE-ZINC03244110

 MMsINC code: MMs01326545
Type: Neutral
Formula: C20H22N4OS
SMILES:   S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1ncnc2c1cccc2
InChI:   InChI=1/C20H22N4OS/c1-3-24(4-2)16-11-9-15(10-12-16)23-19(25)13-26-20-17-7-5-6-8-18(17)21-14-22-20/h5-12,14H,3-4,13H2,1-2H3,(H,23,25)

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)=91.5869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.489 g/mol  logS: -6.04534  SlogP: 4.2068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133768  Sterimol/B1: 2.50543  Sterimol/B2: 3.3502  Sterimol/B3: 3.52721
  Sterimol/B4: 6.60098  Sterimol/L: 20.3593 
 
 Surface and Volume Properties
  Accessible surface: 652.634  Positive charged surface: 424.821  Negative charged surface: 222.538  Volume: 359.375
  Hydrophobic surface: 458.886  Hydrophilic surface: 193.748
 
 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.