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


PUBCHEM-ZINC05139158

 MMsINC code: MMs03211151
Type: Neutral
Formula: C21H26N2S
SMILES:   S1c2c(N(c3c1cccc3)CC1CCCN(C1)CCC)cccc2
InChI:   InChI=1/C21H26N2S/c1-2-13-22-14-7-8-17(15-22)16-23-18-9-3-5-11-20(18)24-21-12-6-4-10-19(21)23/h3-6,9-12,17H,2,7-8,13-16H2,1H3/t17-/m0/s1

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)=92.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.519 g/mol  logS: -4.79578  SlogP: 5.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110875  Sterimol/B1: 3.50661  Sterimol/B2: 3.86362  Sterimol/B3: 6.07801
  Sterimol/B4: 6.18921  Sterimol/L: 15.4213 
 
 Surface and Volume Properties
  Accessible surface: 594.714  Positive charged surface: 395.054  Negative charged surface: 199.659  Volume: 345.75
  Hydrophobic surface: 530.012  Hydrophilic surface: 64.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03211152
PUBCHEM-ZINC05139158