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

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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 LNDUUFQJISAXGP-UHFFFAOYSA-N
Smiles [O-]c1on[n+](c1CN2CCN(CC2)c3ccccc3)c4ccc(Cc5ccc(cc5)[n+]6noc([O-])c6CN7CCN(CC7)c8ccccc8)cc4
InChI
InChI=1S/C39H40N8O4/c48-38-36(28-42-19-23-44(24-20-42)32-7-3-1-4-8-32)46(40-50-38)34-15-11-30(12-16-34)27-31-13-17-35(18-14-31)47-37(39(49)51-41-47)29-43-21-25-45(26-22-43)33-9-5-2-6-10-33/h1-18H,19-29H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H40N8O4
Molecular Weight 684.79
AlogP 6.57
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 118.9
Molecular species ACID
Aromatic Rings 6.0
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2282177
PubChem 76319908
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