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


PUBCHEM-ZINC05317731

 MMsINC code: MMs03238845
Type: Neutral
Formula: C18H24N2S
SMILES:   S(CCN(C)C)c1c2CCCCCc2nc2c1cccc2
InChI:   InChI=1/C18H24N2S/c1-20(2)12-13-21-18-14-8-4-3-5-10-16(14)19-17-11-7-6-9-15(17)18/h6-7,9,11H,3-5,8,10,12-13H2,1-2H3

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)=92.4808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.47 g/mol  logS: -4.49674  SlogP: 4.15734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952785  Sterimol/B1: 3.36931  Sterimol/B2: 3.50656  Sterimol/B3: 3.94145
  Sterimol/B4: 9.03049  Sterimol/L: 13.5031 
 
 Surface and Volume Properties
  Accessible surface: 553.869  Positive charged surface: 408.486  Negative charged surface: 141.101  Volume: 310.25
  Hydrophobic surface: 513.767  Hydrophilic surface: 40.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03238846
PUBCHEM-ZINC05317731