3-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol
Formula:C20H26N2O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol is a drug-like molecule.
| MolName | 3-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]phenol |
| MolecularFormula | C20H26N2O |
| Smiles | Oc1cc(C[NH+]2CC[NH+](C/C=C/c3ccccc3)CC2)ccc1 |
| InChI | InChI=1S/C20H24N2O/c23-20-10-4-8-19(16-20)17-22-14-12-21(13-15-22)11-5-9-18-6-2-1-3-7-18/h1-10,16,23H,11-15,17H2/p+2 |
| InChIK | CSDOAVHXLJZBNK-UHFFFAOYSA-P |
| TotalMolweight | 310.439 |
| Molweight | 310.439 |
| MonoisotopicMass | 310.204513 |
| CLogP | -1.0249 |
| CLogS | -2.243 |
| H Acceptors | 3 |
| H Donors | 3 |
| TotalSurfaceArea | 283.61 |
| Relative PSA | 0.17023 |
| PolarSurfaceArea | 29.11 |
| Druglikeness | -2.0342 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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