N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
Formula:C18H22N5O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
| MolecularFormula | C18H22N5O4 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)o1)=O |
| InChI | InChI=1S/C18H21N5O4/c24-17(20-19-14-16-6-7-18(27-16)23(25)26)8-9-21-10-12-22(13-11-21)15-4-2-1-3-5-15/h1-7,14H,8-13H2,(H,20,24)/p+1 |
| InChIK | FZKWOMIHWFCYEI-UHFFFAOYSA-O |
| TotalMolweight | 372.404 |
| Molweight | 372.404 |
| MonoisotopicMass | 372.16718 |
| CLogP | 0.9029 |
| CLogS | -4.025 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 304.05 |
| Relative PSA | 0.33442 |
| PolarSurfaceArea | 108.1 |
| Druglikeness | 4.4682 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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