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


PUBCHEM-ZINC05978268

 MMsINC code: MMs03473614
Type: Neutral
Formula: C19H34N4OS
SMILES:   s1cc(nc1C1NCCC1)C(=O)NCCCN(CCCC)CCCC
InChI:   InChI=1/C19H34N4OS/c1-3-5-12-23(13-6-4-2)14-8-11-21-18(24)17-15-25-19(22-17)16-9-7-10-20-16/h15-16,20H,3-14H2,1-2H3,(H,21,24)/t16-/m0/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)=35.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.574 g/mol  logS: -2.86632  SlogP: 3.6852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697858  Sterimol/B1: 2.45486  Sterimol/B2: 4.17089  Sterimol/B3: 4.39076
  Sterimol/B4: 10.2622  Sterimol/L: 19.295 
 
 Surface and Volume Properties
  Accessible surface: 743.865  Positive charged surface: 561.836  Negative charged surface: 182.028  Volume: 383.625
  Hydrophobic surface: 613.679  Hydrophilic surface: 130.186
 
 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


MMs03473615
PUBCHEM-ZINC05978268