N-[(Z)-(2-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
Formula:C20H24N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is a drug-like molecule.
| MolName | N-[(Z)-(2-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
| MolecularFormula | C20H24N5O3 |
| Smiles | [O-][N+](c1c(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C20H23N5O3/c26-20(22-21-16-17-6-4-5-9-19(17)25(27)28)10-11-23-12-14-24(15-13-23)18-7-2-1-3-8-18/h1-9,16H,10-15H2,(H,22,26)/p+1 |
| InChIK | POVPUUMNTAWLLH-UHFFFAOYSA-O |
| TotalMolweight | 382.443 |
| Molweight | 382.443 |
| MonoisotopicMass | 382.187915 |
| CLogP | 1.3628 |
| CLogS | -3.818 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 314.36 |
| Relative PSA | 0.27857 |
| PolarSurfaceArea | 94.96 |
| Druglikeness | 0.98386 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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