MCULE-4879196819-0
- InChIKey:
- SMILES:
- InChI:
- Formula:
- 1-Click Docking Predict the binding orientation and affinity of the ligand to a target.
- Toxicity checker Searching for substructures commonly found in toxic and promiscuous ligands.
- Property calculator Create a physicochemical property profile for the compound in a second.
- Similarity search Find analogs by similarity search.
- Substructure search Find analogs by substructure search.
-
1
MCULE-4312681327-0
- Component type: Main
-
1
MCULE-6475627950-0
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-4879196819-0.sdf |
SMILES | MCULE-4879196819-0.smiles |
Standard InChI | MCULE-4879196819-0.inchi |
InChIKey | MCULE-4879196819-0.txt |
mcule product ID | Supplier | Catalog | Guaranteed purity (%) | Product matching | Availability |
---|---|---|---|---|---|
P-33374449 | TimTec | ActiMol 2 Week | 90 | As is | in stock |
Property | Value |
---|---|
Components | 2 |
Mass | 418.250 |
logP | 6.1419 |
H-bond acceptors | 2 |
H-bond donors | 1 |
Rotatable bonds | 5 |
PSA | 64.48 |
RO5 violations | 1 |
RO3 violations | 4 |
Refractivity | 95.7538 |
Atoms | 44 |
Rings | 2 |
Heavy atoms | 26 |
Hydrogen atoms | 18 |
Heteroatoms | 10 |
N/O atoms | 2 |
Inorganic atoms | 0 |
Halogen atoms | 6 |
Chiral centers | 0 |
R/S chiral centers | 0 |
Unknown chiral centers | 0 |
Undefined chiral centers | 0 |
Stereo double bonds | 0 |
Cis/trans stereo double bonds | 0 |
Unknown stereo double bonds | 0 |
Undefined stereo double bonds | 0 |