2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]quinazolin-4-amine
Formula:C21H24N5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]quinazolin-4-amine is a drug-like molecule.
| MolName | 2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]quinazolin-4-amine |
| MolecularFormula | C21H24N5 |
| Smiles | Nc1nc(N2CC[NH+](C/C=C/c3ccccc3)CC2)nc2ccccc12 |
| InChI | InChI=1S/C21H23N5/c22-20-18-10-4-5-11-19(18)23-21(24-20)26-15-13-25(14-16-26)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H2,22,23,24)/p+1 |
| InChIK | QBIAHEQRVFDFQK-UHFFFAOYSA-O |
| TotalMolweight | 346.457 |
| Molweight | 346.457 |
| MonoisotopicMass | 346.20317 |
| CLogP | 1.3049 |
| CLogS | -4.43 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 290.1 |
| Relative PSA | 0.20114 |
| PolarSurfaceArea | 59.48 |
| Druglikeness | 1.55 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65385 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 3 |
| StereoCon |
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