(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(furan-2-yl)prop-2-en-1-one
Formula:C18H21N2O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(furan-2-yl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(furan-2-yl)prop-2-en-1-one |
| MolecularFormula | C18H21N2O2 |
| Smiles | O=C(/C=C/c1ccco1)N1CC[NH+](Cc2ccccc2)CC1 |
| InChI | InChI=1S/C18H20N2O2/c21-18(9-8-17-7-4-14-22-17)20-12-10-19(11-13-20)15-16-5-2-1-3-6-16/h1-9,14H,10-13,15H2/p+1 |
| InChIK | PFGPYFNLSLWTKS-UHFFFAOYSA-O |
| TotalMolweight | 297.377 |
| Molweight | 297.377 |
| MonoisotopicMass | 297.160303 |
| CLogP | 0.2696 |
| CLogS | -2.203 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 256.9 |
| Relative PSA | 0.18797 |
| PolarSurfaceArea | 37.89 |
| Druglikeness | 1.699 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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