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


ENAMINE-ZINC03453144

 MMsINC code: MMs01452003
Type: Neutral
Formula: C18H18N4S
SMILES:   s1c2ncnc(NCCc3c4c([nH]c3)cccc4)c2c(C)c1C
InChI:   InChI=1/C18H18N4S/c1-11-12(2)23-18-16(11)17(21-10-22-18)19-8-7-13-9-20-15-6-4-3-5-14(13)15/h3-6,9-10,20H,7-8H2,1-2H3,(H,19,21,22)

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)=63.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -5.25352  SlogP: 4.44401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984886  Sterimol/B1: 2.28867  Sterimol/B2: 4.43404  Sterimol/B3: 4.98223
  Sterimol/B4: 7.60591  Sterimol/L: 17.1251 
 
 Surface and Volume Properties
  Accessible surface: 573.105  Positive charged surface: 346.122  Negative charged surface: 217.076  Volume: 310.25
  Hydrophobic surface: 444.938  Hydrophilic surface: 128.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.