(E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
Formula:C27H27N2O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one |
| MolecularFormula | C27H27N2O3 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)N(CC1)CC[NH+]1C(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C27H26N2O3/c30-26(14-12-21-11-13-24-25(19-21)32-20-31-24)28-15-17-29(18-16-28)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19,27H,15-18,20H2/p+1 |
| InChIK | KZRWVSKPHTYNBX-UHFFFAOYSA-O |
| TotalMolweight | 427.522 |
| Molweight | 427.522 |
| MonoisotopicMass | 427.202168 |
| CLogP | 2.9081 |
| CLogS | -4.492 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 345.97 |
| Relative PSA | 0.1566 |
| PolarSurfaceArea | 43.21 |
| Druglikeness | 1.8177 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one | 2 - (E)-1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
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