alniditan   Click here for help

GtoPdb Ligand ID: 120

Synonyms: R-91274
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 57.68
Molecular weight 302.21
XLogP 2.17
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES C(NCC1CCc2c(O1)cccc2)CCNC1=NCCCN1
Isomeric SMILES C(NC[C@H]1CCc2c(O1)cccc2)CCNC1=NCCCN1
InChI InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)/t15-/m1/s1
InChI Key QVSXOXCYXPQXMF-OAHLLOKOSA-N