N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
Formula:C21H24N5O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide is a drug-like molecule.
| MolName | N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
| MolecularFormula | C21H24N5O5 |
| Smiles | [O-][N+](c1c(/C=N\NC(CC[NH+](CC2)CCN2c2ccccc2)=O)cc2OCOc2c1)=O |
| InChI | InChI=1S/C21H23N5O5/c27-21(6-7-24-8-10-25(11-9-24)17-4-2-1-3-5-17)23-22-14-16-12-19-20(31-15-30-19)13-18(16)26(28)29/h1-5,12-14H,6-11,15H2,(H,23,27)/p+1 |
| InChIK | UAPWCTFQAPBXBP-UHFFFAOYSA-O |
| TotalMolweight | 426.452 |
| Molweight | 426.452 |
| MonoisotopicMass | 426.177745 |
| CLogP | 1.4742 |
| CLogS | -4.529 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 334.62 |
| Relative PSA | 0.32147 |
| PolarSurfaceArea | 113.42 |
| Druglikeness | 0.85119 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide | 2 - N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off