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


PUBCHEM-ZINC00001286

 MMsINC code: MMs02625364
Type: Neutral
Formula: C18H22N2S
SMILES:   S1c2c(N(c3c1cccc3)CCN(CC)CC)cccc2
InChI:   InChI=1/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3

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)=96.3732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.454 g/mol  logS: -4.29251  SlogP: 4.6311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951974  Sterimol/B1: 2.27397  Sterimol/B2: 4.28143  Sterimol/B3: 4.80997
  Sterimol/B4: 8.01693  Sterimol/L: 12.9448 
 
 Surface and Volume Properties
  Accessible surface: 534.277  Positive charged surface: 332.838  Negative charged surface: 201.439  Volume: 307
  Hydrophobic surface: 449.892  Hydrophilic surface: 84.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02625365
PUBCHEM-ZINC00001286