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


ASINEX-ZINC04903248

 MMsINC code: MMs00399817
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)N1CC(CCC1)C)c1ncccc1-c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H24N4OS/c1-14-7-8-17-18(11-14)24-20(23-17)16-6-3-9-22-21(16)27-13-19(26)25-10-4-5-15(2)12-25/h3,6-9,11,15H,4-5,10,12-13H2,1-2H3,(H,23,24)/t15-/m0/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)=78.1193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.06118  SlogP: 4.28392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157556  Sterimol/B1: 2.76929  Sterimol/B2: 2.90852  Sterimol/B3: 3.23211
  Sterimol/B4: 9.78266  Sterimol/L: 18.7116 
 
 Surface and Volume Properties
  Accessible surface: 665.92  Positive charged surface: 461.619  Negative charged surface: 204.301  Volume: 369.875
  Hydrophobic surface: 560.845  Hydrophilic surface: 105.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.