(8R)-6-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Formula:C22H18N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(8R)-6-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is a drug-like molecule.
| MolName | (8R)-6-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione |
| MolecularFormula | C22H18N4O4 |
| Smiles | O=C(CN1/N=C\c(cc2)cc3c2OCO3)N(Cc2c(C3)c(cccc4)c4[nH]2)[C@H]3C1=O |
| InChI | InChI=1S/C22H18N4O4/c27-21-11-26(23-9-13-5-6-19-20(7-13)30-12-29-19)22(28)18-8-15-14-3-1-2-4-16(14)24-17(15)10-25(18)21/h1-7,9,18,24H,8,10-12H2/t18-/m1/s1 |
| InChIK | NKDWEXWVDFDQCK-GOSISDBHSA-N |
| TotalMolweight | 402.409 |
| Molweight | 402.409 |
| MonoisotopicMass | 402.132806 |
| CLogP | 1.9259 |
| CLogS | -4.307 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 285.09 |
| Relative PSA | 0.27598 |
| PolarSurfaceArea | 87.23 |
| Druglikeness | 7.4003 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (8R)-6-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione | 2 - (8R)-6-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off