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


ASINEX-ZINC04858920

 MMsINC code: MMs00386267
Type: Tautomer
Formula: C23H28N4S
SMILES:   S=C(Nc1ccc(cc1)CC)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H28N4S/c1-4-17-7-9-19(10-8-17)24-23(28)27-11-5-6-18(14-27)22-25-20-12-15(2)16(3)13-21(20)26-22/h7-10,12-13,18H,4-6,11,14H2,1-3H3,(H,24,28)(H,25,26)/t18-/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)=113.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.571 g/mol  logS: -7.22059  SlogP: 5.31851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411591  Sterimol/B1: 2.9515  Sterimol/B2: 3.42579  Sterimol/B3: 4.34478
  Sterimol/B4: 7.33497  Sterimol/L: 21.9735 
 
 Surface and Volume Properties
  Accessible surface: 696.471  Positive charged surface: 449.356  Negative charged surface: 247.115  Volume: 395.25
  Hydrophobic surface: 577.536  Hydrophilic surface: 118.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs00386266
ASINEX-ZINC04858920