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


PUBCHEM-ZINC03725422

 MMsINC code: MMs03057770
Type: Neutral
Formula: C17H22N2OS
SMILES:   s1cccc1C(N1CCNCC1)c1ccccc1OCC
InChI:   InChI=1/C17H22N2OS/c1-2-20-15-7-4-3-6-14(15)17(16-8-5-13-21-16)19-11-9-18-10-12-19/h3-8,13,17-18H,2,9-12H2,1H3/t17-/m1/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)=97.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -3.12427  SlogP: 3.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225862  Sterimol/B1: 2.4301  Sterimol/B2: 5.18902  Sterimol/B3: 6.01095
  Sterimol/B4: 6.40543  Sterimol/L: 13.5462 
 
 Surface and Volume Properties
  Accessible surface: 534.752  Positive charged surface: 372.807  Negative charged surface: 161.945  Volume: 302.875
  Hydrophobic surface: 479.591  Hydrophilic surface: 55.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03057771
PUBCHEM-ZINC03725422