[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
Formula:C26H23N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone is not a drug-like molecule.
| MolName | [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone |
| MolecularFormula | C26H23N3O3S |
| Smiles | O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(Cc(cc2)cc3c2OCO3)CC1 |
| InChI | InChI=1S/C26H23N3O3S/c30-26(20-15-22(25-6-3-13-33-25)27-21-5-2-1-4-19(20)21)29-11-9-28(10-12-29)16-18-7-8-23-24(14-18)32-17-31-23/h1-8,13-15H,9-12,16-17H2 |
| InChIK | HJLVEWPBFGRHOK-UHFFFAOYSA-N |
| TotalMolweight | 457.553 |
| Molweight | 457.553 |
| MonoisotopicMass | 457.146012 |
| CLogP | 5.0625 |
| CLogS | -5.267 |
| H Acceptors | 6 |
| TotalSurfaceArea | 335.99 |
| Relative PSA | 0.21271 |
| PolarSurfaceArea | 83.14 |
| Druglikeness | 8.7587 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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