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


ASINEX-ZINC00884850

 MMsINC code: MMs00207586
Type: Neutral
Formula: C22H25N3O2S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1cc2cc(C)c(cc2nc1O)C)CCO
InChI:   InChI=1/C22H25N3O2S/c1-14-5-4-6-19(9-14)23-22(28)25(7-8-26)13-18-12-17-10-15(2)16(3)11-20(17)24-21(18)27/h4-6,9-12,26H,7-8,13H2,1-3H3,(H,23,28)(H,24,27)

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)=131.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -6.30075  SlogP: 4.32336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108688  Sterimol/B1: 2.18841  Sterimol/B2: 2.46474  Sterimol/B3: 6.06836
  Sterimol/B4: 9.37458  Sterimol/L: 16.2512 
 
 Surface and Volume Properties
  Accessible surface: 673.868  Positive charged surface: 428.613  Negative charged surface: 239.286  Volume: 385
  Hydrophobic surface: 518.508  Hydrophilic surface: 155.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.