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


ASINEX-ZINC04241429

 MMsINC code: MMs00321344
Type: Neutral
Formula: C21H24N4O3S
SMILES:   s1c2CCCCc2c2c1ncnc2NCCNC(=O)c1c(OC)cccc1OC
InChI:   InChI=1/C21H24N4O3S/c1-27-14-7-5-8-15(28-2)18(14)20(26)23-11-10-22-19-17-13-6-3-4-9-16(13)29-21(17)25-12-24-19/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H,23,26)(H,22,24,25)

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)=100.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -5.79043  SlogP: 3.42914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112838  Sterimol/B1: 2.09167  Sterimol/B2: 2.15324  Sterimol/B3: 7.69709
  Sterimol/B4: 8.32922  Sterimol/L: 18.8457 
 
 Surface and Volume Properties
  Accessible surface: 709.121  Positive charged surface: 523.127  Negative charged surface: 180.64  Volume: 382.875
  Hydrophobic surface: 576.738  Hydrophilic surface: 132.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.