(E)-2-(1H-benzimidazol-2-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
Formula:C22H18N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile |
| MolecularFormula | C22H18N6O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\C1=C(N2CCOCC2)N=C(C=CC=C2)N2C1=O |
| InChI | InChI=1S/C22H18N6O2/c23-14-15(20-24-17-5-1-2-6-18(17)25-20)13-16-21(27-9-11-30-12-10-27)26-19-7-3-4-8-28(19)22(16)29/h1-8,13H,9-12H2,(H,24,25) |
| InChIK | MVGLKLRBCUWXAQ-UHFFFAOYSA-N |
| TotalMolweight | 398.425 |
| Molweight | 398.425 |
| MonoisotopicMass | 398.149124 |
| CLogP | 0.9249 |
| CLogS | -3.143 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 304.39 |
| Relative PSA | 0.26338 |
| PolarSurfaceArea | 97.61 |
| Druglikeness | -0.35554 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-(2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)prop-2-enenitrile
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