(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
Formula:C22H23N5O2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine is a drug-like molecule.
| MolName | (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine |
| MolecularFormula | C22H23N5O2 |
| Smiles | C1Oc(cc(/C=N\N=C(C(C2)(C3)CN4CN3CN2C4)c2ccccc2)cc2)c2O1 |
| InChI | InChI=1S/C22H23N5O2/c1-2-4-18(5-3-1)21(22-10-25-13-26(11-22)15-27(12-22)14-25)24-23-9-17-6-7-19-20(8-17)29-16-28-19/h1-9H,10-16H2 |
| InChIK | BMJYEBVBVMSTLQ-UHFFFAOYSA-N |
| TotalMolweight | 389.458 |
| Molweight | 389.458 |
| MonoisotopicMass | 389.185175 |
| CLogP | 4.6527 |
| CLogS | -5.204 |
| H Acceptors | 7 |
| TotalSurfaceArea | 284.38 |
| Relative PSA | 0.18873 |
| PolarSurfaceArea | 52.9 |
| Druglikeness | 4.7279 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | dimethylene-hydrazine; imine/hydrazone of aldehyde |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 7 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 8 |
| BasicNitrogens | 3 |
| StereoCon |
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1 - (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine | 2 - (Z)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1-phenyl-1-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)methanimine
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