Compound P12
Identifiers
- Canonical SMILES:
COc1ccc(OCCC[NH3+])c(C[NH+]2CCN(CC2)C(N)=N)c1
- IUPAC name:
1-[2-(3-ammoniopropoxy)-5-methoxybenzyl]-4-carbamimidoylpiperazin-1-ium
- InChi:
InChI=1S/C16H27N5O2/c1-22-14-3-4-15(23-10-2-5-17)13(11-14)12-20-6-8-21(9-7-20)16(18)19/h3-4,11H,2,5-10,12,17H2,1H3,(H3,18,19)/p+2
- InChiKey:
XWWAFELYNPUCDX-UHFFFAOYSA-P
- SMARTS:
[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]-[#6]-[#7+]):[#6](-[#6]-[#7+]2-[#6]-[#6]-[#7](-[#6]-[#6]-2)-[#6](-[#7])=[#7]):[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
21145409
P12
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 323.23 g/mol | |||
| HBA | 3 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | -1.70 | |||
| TPSA | 103.65 | |||
| RB | 7 |