N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
Formula:C20H23N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is a drug-like molecule.
| MolName | N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
| MolecularFormula | C20H23N5O3Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC(CC[NH+](CC1)CCN1c1ccccc1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C20H22ClN5O3/c21-18-7-6-16(14-19(18)26(28)29)15-22-23-20(27)8-9-24-10-12-25(13-11-24)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2,(H,23,27)/p+1 |
| InChIK | NQXLFIXYKIJIQS-UHFFFAOYSA-O |
| TotalMolweight | 416.888 |
| Molweight | 416.888 |
| MonoisotopicMass | 416.148942 |
| CLogP | 1.9688 |
| CLogS | -4.554 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 329.78 |
| Relative PSA | 0.26554 |
| PolarSurfaceArea | 94.96 |
| Druglikeness | 1.0076 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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