(E)-2-(benzenesulfonyl)-3-[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile
Formula:C29H26N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(benzenesulfonyl)-3-[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(benzenesulfonyl)-3-[2-(4-benzylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enenitrile |
| MolecularFormula | C29H26N4O3S |
| Smiles | N#C/C(/S(c1ccccc1)(=O)=O)=C\C1=C(N2CCC(Cc3ccccc3)CC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C29H26N4O3S/c30-21-25(37(35,36)24-11-5-2-6-12-24)20-26-28(31-27-13-7-8-16-33(27)29(26)34)32-17-14-23(15-18-32)19-22-9-3-1-4-10-22/h1-13,16,20,23H,14-15,17-19H2 |
| InChIK | WTMJRQWMJCFDLL-UHFFFAOYSA-N |
| TotalMolweight | 510.616 |
| Molweight | 510.616 |
| MonoisotopicMass | 510.172561 |
| CLogP | 3.3879 |
| CLogS | -6.446 |
| H Acceptors | 7 |
| TotalSurfaceArea | 386.06 |
| Relative PSA | 0.19114 |
| PolarSurfaceArea | 102.22 |
| Druglikeness | -5.4456 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.48649 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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