Compound KWL
Identifiers
- Canonical SMILES:
C1CN(CCN1)c2ccncc2CNCc3ccc4nccnc4c3
- IUPAC name:
1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
- InChi:
InChI=1S/C19H22N6/c1-2-17-18(24-6-5-23-17)11-15(1)12-22-14-16-13-21-4-3-19(16)25-9-7-20-8-10-25/h1-6,11,13,20,22H,7-10,12,14H2
- InChiKey:
XFJFERUVHIMWDN-UHFFFAOYSA-N
- SMARTS:
[#6]1-[#6]-[#7](-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]2:[#7]:[#6]:[#6]:[#7]:[#6]:2:[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
163321817
KWL
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 334.19 g/mol | |||
| HBA | 6 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 1.72 | |||
| TPSA | 65.97 | |||
| RB | 5 |