2-(oxolan-2-ylmethyl)-3-[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]anilino]-3H-isoindol-1-one
Formula:C33H36N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(oxolan-2-ylmethyl)-3-[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]anilino]-3H-isoindol-1-one is not a drug-like molecule.
| MolName | 2-(oxolan-2-ylmethyl)-3-[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]anilino]-3H-isoindol-1-one |
| MolecularFormula | C33H36N4O3 |
| Smiles | O=C(c1cccc(NC(c2c3cccc2)N(CC2OCCC2)C3=O)c1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C33H36N4O3/c38-32(36-20-18-35(19-21-36)17-7-11-25-9-2-1-3-10-25)26-12-6-13-27(23-26)34-31-29-15-4-5-16-30(29)33(39)37(31)24-28-14-8-22-40-28/h1-7,9-13,15-16,23,28,31,34H,8,14,17-22,24H2 |
| InChIK | LYPXPGVYYOXBNP-UHFFFAOYSA-N |
| TotalMolweight | 536.674 |
| Molweight | 536.674 |
| MonoisotopicMass | 536.278741 |
| CLogP | 4.523 |
| CLogS | -4.413 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 415.48 |
| Relative PSA | 0.14005 |
| PolarSurfaceArea | 65.12 |
| Druglikeness | 6.4238 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 2 |
| Rotatable Bond | 8 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | unknown chirality |
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1 - 2-(oxolan-2-ylmethyl)-3-[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]anilino]-3H-isoindol-1-one | 2 - 2-(oxolan-2-ylmethyl)-3-[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]anilino]-3H-isoindol-1-one
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