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


PUBCHEM-ZINC00631245

 MMsINC code: MMs02716215
Type: Neutral
Formula: C19H26N4OS
SMILES:   S(CC)c1nc(nc(N2CCN(CC2)CC)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H26N4OS/c1-4-22-10-12-23(13-11-22)17-14-18(25-5-2)21-19(20-17)15-6-8-16(24-3)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3

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)=101.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.51 g/mol  logS: -5.29626  SlogP: 3.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327831  Sterimol/B1: 2.37384  Sterimol/B2: 4.53194  Sterimol/B3: 6.51895
  Sterimol/B4: 8.13656  Sterimol/L: 16.583 
 
 Surface and Volume Properties
  Accessible surface: 655.283  Positive charged surface: 477.219  Negative charged surface: 172.313  Volume: 356.75
  Hydrophobic surface: 523.214  Hydrophilic surface: 132.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02716216
PUBCHEM-ZINC00631245