|
|
2D Structure
|
|
Physico-chemical Properties
|
|
Hydrogen bond acceptors
|
6
|
Hydrogen bond donors
|
3
|
Rotatable bonds
|
8
|
Topological polar surface area
|
77.49
|
Molecular weight
|
418.24
|
XLogP
|
2.88
|
No. Lipinski's rules broken
|
0
|
|
SMILES / InChI / InChIKey
|
|
Canonical SMILES
|
O=C(Nc1cc(C)nc2c1cccc2)NCCN1CCC(CC1)(O)Cc1ccccc1
|
Isomeric SMILES
|
O=C(Nc1cc(C)nc2c1cccc2)NCCN1CCC(CC1)(O)Cc1ccccc1
|
InChI
|
InChI=1S/C25H30N4O2/c1-19-17-23(21-9-5-6-10-22(21)27-19)28-24(30)26-13-16-29-14-11-25(31,12-15-29)18-20-7-3-2-4-8-20/h2-10,17,31H,11-16,18H2,1H3,(H2,26,27,28,30)
|
InChI Key
|
WYJCYXOCHXWTHG-UHFFFAOYSA-N
|
|
|