(2E,3S)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one
Formula:C22H23NO
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E,3S)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one is a drug-like molecule.
| MolName | (2E,3S)-2-benzylidene-3-(cyclohexylamino)-3H-inden-1-one |
| MolecularFormula | C22H23NO |
| Smiles | O=C(/C(/[C@H]1NC2CCCCC2)=C/c2ccccc2)c2c1cccc2 |
| InChI | InChI=1S/C22H23NO/c24-22-19-14-8-7-13-18(19)21(23-17-11-5-2-6-12-17)20(22)15-16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17,21,23H,2,5-6,11-12H2/t21-/m1/s1 |
| InChIK | XJDKPLZUXCIMIS-OAQYLSRUSA-N |
| TotalMolweight | 317.431 |
| Molweight | 317.431 |
| MonoisotopicMass | 317.177964 |
| CLogP | 4.4542 |
| CLogS | -5.031 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 253.74 |
| Relative PSA | 0.096556 |
| PolarSurfaceArea | 29.1 |
| Druglikeness | -3.7391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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