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


ASINEX-ZINC04410976

 MMsINC code: MMs00333417
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C22H25N3O3S/c26-20(17-5-2-1-3-6-17)16-25-18-7-14-29-21(18)15-19(25)22(27)23-8-4-9-24-10-12-28-13-11-24/h1-3,5-7,14-15H,4,8-13,16H2,(H,23,27)

Download   format file 
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)=73.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -3.98078  SlogP: 3.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376305  Sterimol/B1: 2.3785  Sterimol/B2: 3.57439  Sterimol/B3: 3.96511
  Sterimol/B4: 11.2911  Sterimol/L: 18.5448 
 
 Surface and Volume Properties
  Accessible surface: 718.079  Positive charged surface: 460.54  Negative charged surface: 257.539  Volume: 392.625
  Hydrophobic surface: 641.663  Hydrophilic surface: 76.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00333418
ASINEX-ZINC04410976