(E)-N-(1-benzylpyrrolidin-3-yl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
Formula:C21H21N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(1-benzylpyrrolidin-3-yl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(1-benzylpyrrolidin-3-yl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide |
| MolecularFormula | C21H21N3O2 |
| Smiles | N#C/C(/C(NC1CN(Cc2ccccc2)CC1)=O)=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C21H21N3O2/c22-13-18(11-17-7-4-8-20(25)12-17)21(26)23-19-9-10-24(15-19)14-16-5-2-1-3-6-16/h1-8,11-12,19,25H,9-10,14-15H2,(H,23,26)/t19-/m0/s1 |
| InChIK | PXVMWOGZKIEHQT-IBGZPJMESA-N |
| TotalMolweight | 347.417 |
| Molweight | 347.417 |
| MonoisotopicMass | 347.163377 |
| CLogP | 2.5111 |
| CLogS | -3.207 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 279.34 |
| Relative PSA | 0.19585 |
| PolarSurfaceArea | 76.36 |
| Druglikeness | 1.6399 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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