Structure

InChI Key DRLLEHPFGRESBT-UHFFFAOYSA-N
Smile CC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.Cl.Cl
InChI
InChI=1S/C23H28ClN3O2S.2ClH/c1-18(28)29-16-15-26-13-11-25(12-14-26)9-4-10-27-20-5-2-3-6-22(20)30-23-8-7-19(24)17-21(23)27;;/h2-3,5-8,17H,4,9-16H2,1H3;2*1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30Cl3N3O2S
Molecular Weight 518.94
AlogP 4.51
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 36.02
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL3989786
EPA CompTox DTXSID40163249
FDA SRS 2K5E7BGM8X
PubChem 67416
SureChEMBL SCHEMBL955965