(4-tert-butylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C24H31N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4-tert-butylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | (4-tert-butylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C24H31N2O |
| Smiles | CC(C)(C)c(cc1)ccc1C(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C24H30N2O/c1-24(2,3)22-13-11-21(12-14-22)23(27)26-18-16-25(17-19-26)15-7-10-20-8-5-4-6-9-20/h4-14H,15-19H2,1-3H3/p+1 |
| InChIK | KEQNXNWOGDAZKK-UHFFFAOYSA-O |
| TotalMolweight | 363.523 |
| Molweight | 363.523 |
| MonoisotopicMass | 363.243638 |
| CLogP | 3.0948 |
| CLogS | -3.828 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 314.4 |
| Relative PSA | 0.10872 |
| PolarSurfaceArea | 24.75 |
| Druglikeness | -0.24155 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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