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


ASINEX-ZINC04895084

 MMsINC code: MMs00397539
Type: Neutral
Formula: C21H23N3OS
SMILES:   S(CC(=O)NCCCC)c1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C21H23N3OS/c1-3-4-13-22-19(25)14-26-21-17-7-5-6-8-18(17)23-20(24-21)16-11-9-15(2)10-12-16/h5-12H,3-4,13-14H2,1-2H3,(H,22,25)

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)=59.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.84343  SlogP: 4.61362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00924127  Sterimol/B1: 2.37541  Sterimol/B2: 2.51175  Sterimol/B3: 6.62983
  Sterimol/B4: 8.4552  Sterimol/L: 18.2799 
 
 Surface and Volume Properties
  Accessible surface: 677.733  Positive charged surface: 420.371  Negative charged surface: 246.567  Volume: 364.625
  Hydrophobic surface: 546.184  Hydrophilic surface: 131.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.