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


PUBCHEM-ZINC03726543

 MMsINC code: MMs03058604
Type: Neutral
Formula: C22H26N2S
SMILES:   s1c2c(cc1C(N1CCNCC1)c1ccc(cc1)C(C)C)cccc2
InChI:   InChI=1/C22H26N2S/c1-16(2)17-7-9-18(10-8-17)22(24-13-11-23-12-14-24)21-15-19-5-3-4-6-20(19)25-21/h3-10,15-16,22-23H,11-14H2,1-2H3/t22-/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)=101.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.53 g/mol  logS: -6.09772  SlogP: 5.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136928  Sterimol/B1: 2.7877  Sterimol/B2: 3.36837  Sterimol/B3: 5.10584
  Sterimol/B4: 9.7893  Sterimol/L: 15.3663 
 
 Surface and Volume Properties
  Accessible surface: 626.428  Positive charged surface: 429.718  Negative charged surface: 191.113  Volume: 362.625
  Hydrophobic surface: 554.51  Hydrophilic surface: 71.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03058605
PUBCHEM-ZINC03726543