13-phenyl-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
Formula:C23H14N6OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
13-phenyl-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is a drug-like molecule.
| MolName | 13-phenyl-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one |
| MolecularFormula | C23H14N6OS |
| Smiles | O=C(c(c1nc2ccccc2nc1n1/N=C\c2cccs2)c1N=C1)N1c1ccccc1 |
| InChI | InChI=1S/C23H14N6OS/c30-23-19-20-22(27-18-11-5-4-10-17(18)26-20)29(25-13-16-9-6-12-31-16)21(19)24-14-28(23)15-7-2-1-3-8-15/h1-14H |
| InChIK | XTFQKINDGNDQDR-UHFFFAOYSA-N |
| TotalMolweight | 422.471 |
| Molweight | 422.471 |
| MonoisotopicMass | 422.094979 |
| CLogP | 4.2083 |
| CLogS | -9.037 |
| H Acceptors | 7 |
| TotalSurfaceArea | 308.71 |
| Relative PSA | 0.28758 |
| PolarSurfaceArea | 103.98 |
| Druglikeness | 7.1784 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 13-phenyl-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one | 2 - 13-phenyl-17-[(Z)-thiophen-2-ylmethylideneamino]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
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