2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
Formula:C21H28N3OBr
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone is a drug-like molecule.
| MolName | 2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone |
| MolecularFormula | C21H28N3OBr |
| Smiles | O=C(CC(C[C@@H](C1)C2)(C[C@H]1C1)CC12Br)N(CC1)CCN1c1ncccc1 |
| InChI | InChI=1S/C21H28BrN3O/c22-21-12-16-9-17(13-21)11-20(10-16,15-21)14-19(26)25-7-5-24(6-8-25)18-3-1-2-4-23-18/h1-4,16-17H,5-15H2/t16-,17-,20?,21?/m1/s1 |
| InChIK | AMENJPLOQSGOBG-FBIZOPLVSA-N |
| TotalMolweight | 418.377 |
| Molweight | 418.377 |
| MonoisotopicMass | 417.141573 |
| CLogP | 3.9012 |
| CLogS | -4.149 |
| H Acceptors | 4 |
| TotalSurfaceArea | 272.18 |
| Relative PSA | 0.1143 |
| PolarSurfaceArea | 36.44 |
| Druglikeness | 0.69084 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 15 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone | 2 - 2-[(5S,7R)-3-bromo-1-adamantyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off