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


ASINEX-ZINC04858925

 MMsINC code: MMs00386272
Type: Neutral
Formula: C22H26N4OS
SMILES:   S=C(Nc1ccc(OC)cc1)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-11-19-20(12-15(14)2)25-21(24-19)16-5-4-10-26(13-16)22(28)23-17-6-8-18(27-3)9-7-17/h6-9,11-12,16H,4-5,10,13H2,1-3H3,(H,23,28)(H,24,25)/t16-/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)=101.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.28183  SlogP: 4.76474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410871  Sterimol/B1: 2.85622  Sterimol/B2: 4.17872  Sterimol/B3: 5.40635
  Sterimol/B4: 7.30202  Sterimol/L: 19.3208 
 
 Surface and Volume Properties
  Accessible surface: 690.032  Positive charged surface: 443.863  Negative charged surface: 246.169  Volume: 385.375
  Hydrophobic surface: 561.031  Hydrophilic surface: 129.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.