N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
Formula:C21H21N3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is a drug-like molecule.
| MolName | N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine |
| MolecularFormula | C21H21N3 |
| Smiles | C(CC1)CCN=C1N/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C21H21N3/c1-2-12-21(22-13-7-1)24-23-15-20-18-10-5-3-8-16(18)14-17-9-4-6-11-19(17)20/h3-6,8-11,14-15H,1-2,7,12-13H2,(H,22,24) |
| InChIK | AHWQJCQMXVCBIA-UHFFFAOYSA-N |
| TotalMolweight | 315.419 |
| Molweight | 315.419 |
| MonoisotopicMass | 315.173547 |
| CLogP | 4.8724 |
| CLogS | -6.745 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 256.95 |
| Relative PSA | 0.13419 |
| PolarSurfaceArea | 36.75 |
| Druglikeness | -1.5047 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine | 2 - N-[(Z)-anthracen-9-ylmethylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
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