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


ENAMINE-ZINC02648760

 MMsINC code: MMs01273923
Type: Neutral
Formula: C20H26N4OS
SMILES:   s1c2c(nc1C1CC(=O)N(C1=N)C1CC(NC(C1)(C)C)(C)C)cccc2
InChI:   InChI=1/C20H26N4OS/c1-19(2)10-12(11-20(3,4)23-19)24-16(25)9-13(17(24)21)18-22-14-7-5-6-8-15(14)26-18/h5-8,12-13,21,23H,9-11H2,1-4H3/b21-17+/t13-/m1/s1

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)=47.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -4.12497  SlogP: 3.89867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869351  Sterimol/B1: 2.54742  Sterimol/B2: 2.70029  Sterimol/B3: 5.40719
  Sterimol/B4: 6.66698  Sterimol/L: 17.6249 
 
 Surface and Volume Properties
  Accessible surface: 622.316  Positive charged surface: 387.315  Negative charged surface: 235.001  Volume: 360.5
  Hydrophobic surface: 450.722  Hydrophilic surface: 171.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01273924
ENAMINE-ZINC02648760


MMs01273925
ENAMINE-ZINC02648760


MMs01273926
ENAMINE-ZINC02648760