[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
Formula:C28H22N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate is a drug-like molecule.
| MolName | [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate |
| MolecularFormula | C28H22N2O6 |
| Smiles | O=C(COC(c1c(CCC/C2=C\c3ccco3)c2nc2ccccc12)=O)Nc(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C28H22N2O6/c31-25(29-18-10-11-23-24(14-18)36-16-35-23)15-34-28(32)26-20-7-1-2-9-22(20)30-27-17(5-3-8-21(26)27)13-19-6-4-12-33-19/h1-2,4,6-7,9-14H,3,5,8,15-16H2,(H,29,31) |
| InChIK | POWBVYDKLHQQNS-UHFFFAOYSA-N |
| TotalMolweight | 482.491 |
| Molweight | 482.491 |
| MonoisotopicMass | 482.147788 |
| CLogP | 4.6887 |
| CLogS | -6.608 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 359.3 |
| Relative PSA | 0.25778 |
| PolarSurfaceArea | 99.89 |
| Druglikeness | -0.28907 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 8 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate | 2 - [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
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