MCULE-3238830407
- 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-3568242344
- Component type: Main
-
1
MCULE-6647815245
- Component type: Counter Ion
Name | File |
---|---|
SDF | MCULE-3238830407.sdf |
SMILES | MCULE-3238830407.smiles |
Standard InChI | MCULE-3238830407.inchi |
InChIKey | MCULE-3238830407.txt |
Property | Value |
---|---|
Components | 2 |
Mass | 413.270 |
logP | 3.8517 |
H-bond acceptors | 6 |
H-bond donors | 2 |
Rotatable bonds | 3 |
PSA | 156.86 |
RO5 violations | 0 |
RO3 violations | 4 |
Refractivity | 91.6296 |
Atoms | 32 |
Rings | 3 |
Heavy atoms | 23 |
Hydrogen atoms | 9 |
Heteroatoms | 9 |
N/O atoms | 6 |
Inorganic atoms | 0 |
Halogen atoms | 1 |
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 |