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


PUBCHEM-ZINC05138161

 MMsINC code: MMs03210152
Type: Neutral
Formula: C20H26N2S
SMILES:   S1c2c(N(c3c1cccc3)CCN(C)C)cc(cc2)C(C)(C)C
InChI:   InChI=1/C20H26N2S/c1-20(2,3)15-10-11-19-17(14-15)22(13-12-21(4)5)16-8-6-7-9-18(16)23-19/h6-11,14H,12-13H2,1-5H3

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)=120.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.508 g/mol  logS: -5.65767  SlogP: 5.1484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920226  Sterimol/B1: 3.47906  Sterimol/B2: 3.74995  Sterimol/B3: 4.42458
  Sterimol/B4: 8.10895  Sterimol/L: 14.733 
 
 Surface and Volume Properties
  Accessible surface: 567.756  Positive charged surface: 381.717  Negative charged surface: 186.039  Volume: 340.375
  Hydrophobic surface: 470.623  Hydrophilic surface: 97.133
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03210153
PUBCHEM-ZINC05138161