N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
Formula:C21H25N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is a drug-like molecule.
| MolName | N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
| MolecularFormula | C21H25N4O3 |
| Smiles | O=C(CC[NH+](CC1)CCN1c1ccccc1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H24N4O3/c26-21(23-22-15-17-6-7-19-20(14-17)28-16-27-19)8-9-24-10-12-25(13-11-24)18-4-2-1-3-5-18/h1-7,14-15H,8-13,16H2,(H,23,26)/p+1 |
| InChIK | VMRPSTBZUCJUKY-UHFFFAOYSA-O |
| TotalMolweight | 381.455 |
| Molweight | 381.455 |
| MonoisotopicMass | 381.192666 |
| CLogP | 1.081 |
| CLogS | -4.069 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 310.95 |
| Relative PSA | 0.24811 |
| PolarSurfaceArea | 67.6 |
| Druglikeness | 5.6712 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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