[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
Formula:C28H33N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone is a drug-like molecule.
| MolName | [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone |
| MolecularFormula | C28H33N2O2 |
| Smiles | OC1(CCCCC1)C#Cc(cc1)ccc1C(N1CC[NH+](C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C28H32N2O2/c31-27(26-13-11-25(12-14-26)15-18-28(32)16-5-2-6-17-28)30-22-20-29(21-23-30)19-7-10-24-8-3-1-4-9-24/h1,3-4,7-14,32H,2,5-6,16-17,19-23H2/p+1 |
| InChIK | KBJQYJXENRXHHP-UHFFFAOYSA-O |
| TotalMolweight | 429.582 |
| Molweight | 429.582 |
| MonoisotopicMass | 429.254203 |
| CLogP | 3.0549 |
| CLogS | -4.839 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 369.07 |
| Relative PSA | 0.12811 |
| PolarSurfaceArea | 44.98 |
| Druglikeness | -4.428 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone | 2 - [4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
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