Compound P14
Identifiers
- Canonical SMILES:
COc1ccc(OCCNC(N)=[NH2+])c(CNCCCCNC(N)=[NH2+])c1
- IUPAC name:
amino{[2-(2-{[(4-{[amino(iminio)methyl]amino}butyl)amino]methyl}-4-methoxyphenoxy)ethyl]amino}methaniminium - InChi:
InChI=1S/C16H29N7O2/c1-24-13-4-5-14(25-9-8-23-16(19)20)12(10-13)11-21-6-2-3-7-22-15(17)18/h4-5,10,21H,2-3,6-9,11H2,1H3,(H4,17,18,22)(H4,19,20,23)/p+2
- InChiKey:
ZCQAXURCNFAREC-UHFFFAOYSA-P
- SMARTS:
[#6]-[#8]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+]):[#6](-[#6]-[#7]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7+]):[#6]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
49867454
P14
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 353.25 g/mol | |||
| HBA | 3 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -3.73 | |||
| TPSA | 157.77 | |||
| RB | 12 |