(E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one
Formula:C24H25N2OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-thiophen-2-ylprop-2-en-1-one |
| MolecularFormula | C24H25N2OS |
| Smiles | O=C(/C=C/c1cccs1)N(CC1)CC[NH+]1C(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C24H24N2OS/c27-23(14-13-22-12-7-19-28-22)25-15-17-26(18-16-25)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-14,19,24H,15-18H2/p+1 |
| InChIK | NAHRDNCUKYEBBI-UHFFFAOYSA-O |
| TotalMolweight | 389.542 |
| Molweight | 389.542 |
| MonoisotopicMass | 389.168758 |
| CLogP | 2.6633 |
| CLogS | -3.791 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 321.65 |
| Relative PSA | 0.16956 |
| PolarSurfaceArea | 52.99 |
| Druglikeness | 3.606 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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