N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
Formula:C24H21N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide is a drug-like molecule.
| MolName | N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide |
| MolecularFormula | C24H21N4O3Cl |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(c2ccc(CN(CC3)Cc4c3cccc4)cc2)=O)c1Cl)=O |
| InChI | InChI=1S/C24H21ClN4O3/c25-23-10-9-22(29(31)32)13-21(23)14-26-27-24(30)19-7-5-17(6-8-19)15-28-12-11-18-3-1-2-4-20(18)16-28/h1-10,13-14H,11-12,15-16H2,(H,27,30) |
| InChIK | NPPQDIKLICONKK-UHFFFAOYSA-N |
| TotalMolweight | 448.909 |
| Molweight | 448.909 |
| MonoisotopicMass | 448.130218 |
| CLogP | 3.0963 |
| CLogS | -6.103 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 337.68 |
| Relative PSA | 0.20724 |
| PolarSurfaceArea | 90.52 |
| Druglikeness | 1.1854 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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