Drug ID: | NPD4429 |
Drug Name: | SKF-96067 |
Molecular Formula: | C21H22N2O2 |
Canonical SMILES: | CCCC(=O)c1cnc2c(c1Nc1ccccc1C)cccc2OC |
Standard InCHI: | InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23) |
Standard InCHIKey: | MAVJDLHBPIXVJL-UHFFFAOYSA-N |
Max Developmental Stage: | Discontinued |
Max Developmental Stage Source: | TTD |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.
High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7
TTD | DIB000139 |
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CAS Number |
Molecular Weight | 334.17 |
ALogP | -0.2959 |
MLogP | 3.33 |
XLogP | 5.141 |
HDA | 3 |
HBD | 1 |
Rotatable Bonds | 9 |
TPSA | 51.22 |
RO5 Violation | 1 |