Compound MGR
Identifiers
- Canonical SMILES:
CN(C)c1ccc(cc1)C(c2ccccc2)=C3C=CC(C=C3)=[N+](C)C
- IUPAC name:
N-(4-{[4-(dimethylamino)phenyl](phenyl)methylidene}cyclohexa-2,5-dien-1-ylidene)-N-methylmethanaminium - InChi:
InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
- InChiKey:
VFCNQNZNPKRXIT-UHFFFAOYSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]1-[#6]=[#6]-[#6](-[#6]=[#6]-1)=[#7+](-[#6])-[#6]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
11295
CHEMBL1181633
MGR
DB03895
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 1q8n | Aug. 21, 2003 | Flinders Jeremy, DeFina Steven C., Brackett David M., Baugh Chris, Wilson Charles, Dieckmann Thorsten. 2004. Recognition of Planar and Nonplanar Ligands in the Malachite Green–RNA Aptamer Complex ChemBioChem |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 329.20 g/mol | |||
| HBA | 1 | |||
| HBD | 0 | |||
| HBA + HBD | ||||
| AlogP | 4.39 | |||
| TPSA | 6.25 | |||
| RB | 3 |