(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
Formula:C22H23N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one |
| MolecularFormula | C22H23N2O5 |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1 |
| InChI | InChI=1S/C22H22N2O5/c25-22(6-3-16-1-4-18-20(11-16)28-14-26-18)24-9-7-23(8-10-24)13-17-2-5-19-21(12-17)29-15-27-19/h1-6,11-12H,7-10,13-15H2/p+1 |
| InChIK | KNCDCPNZLUQYET-UHFFFAOYSA-O |
| TotalMolweight | 395.434 |
| Molweight | 395.434 |
| MonoisotopicMass | 395.160698 |
| CLogP | 1.3037 |
| CLogS | -3.943 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 307.73 |
| Relative PSA | 0.24106 |
| PolarSurfaceArea | 61.67 |
| Druglikeness | 1.6297 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one | 2 - (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
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