3,3'-(METHYLENEDI-1,4-PHENYLENE)BIS{4-[(4-METHYLPIPERAZIN-1-YL)METHYL]SYDNONE}

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MCQKFYOVSMOFJJ-UHFFFAOYSA-N
Smiles CN1CCN(Cc2c([O-])on[n+]2c3ccc(Cc4ccc(cc4)[n+]5noc([O-])c5CN6CCN(C)CC6)cc3)CC1
InChI
InChI=1S/C29H36N8O4/c1-32-11-15-34(16-12-32)20-26-28(38)40-30-36(26)24-7-3-22(4-8-24)19-23-5-9-25(10-6-23)37-27(29(39)41-31-37)21-35-17-13-33(2)14-18-35/h3-10H,11-21H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H36N8O4
Molecular Weight 560.65
AlogP 3.23
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 118.9
Molecular species ACID
Aromatic Rings 4.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2282174
PubChem 76316208
CONTENTS