[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]propan-2-yl]azanium
Formula:C21H20N5O
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]propan-2-yl]azanium is a drug-like molecule.
| MolName | [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]propan-2-yl]azanium |
| MolecularFormula | C21H20N5O |
| Smiles | [NH3+][C@@H](Cc1c[nH]c2c1cccc2)C(N/N=C\c1cccc2cccnc12)=O |
| InChI | InChI=1S/C21H19N5O/c22-18(11-16-12-24-19-9-2-1-8-17(16)19)21(27)26-25-13-15-6-3-5-14-7-4-10-23-20(14)15/h1-10,12-13,18,24H,11,22H2,(H,26,27)/p+1/t18-/m0/s1 |
| InChIK | VUVBBCXTQOLSSB-SFHVURJKSA-O |
| TotalMolweight | 358.424 |
| Molweight | 358.424 |
| MonoisotopicMass | 358.166785 |
| CLogP | -0.5809 |
| CLogS | -4.864 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 278.51 |
| Relative PSA | 0.27091 |
| PolarSurfaceArea | 97.78 |
| Druglikeness | 4.0537 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 3 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]propan-2-yl]azanium | 2 - [(2S)-3-(1H-indol-3-yl)-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]propan-2-yl]azanium
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