Structure

InChI Key MQHLMHIZUIDKOO-AYHJJNSGSA-N
Smile CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1
InChI
InChI=1S/C21H35NO/c1-7-21(5,6)20-10-8-19(9-11-20)12-16(2)13-22-14-17(3)23-18(4)15-22/h8-11,16-18H,7,12-15H2,1-6H3/t16?,17-,18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H35NO
Molecular Weight 317.52
AlogP 4.66
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 12.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 599440
ChEMBL CHEMBL489411
DrugBank DB09056
DrugCentral 188
EPA CompTox DTXSID0046690
FDA SRS AB0BHP2FH0
SureChEMBL SCHEMBL150666