1-(2-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile
Formula:C25H23N4OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(2-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile is a drug-like molecule.
| MolName | 1-(2-bromophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrole-3-carbonitrile |
| MolecularFormula | C25H23N4OBr |
| Smiles | N#Cc(cc1)c(C(N2CCN(C/C=C/c3ccccc3)CC2)=O)n1-c(cccc1)c1Br |
| InChI | InChI=1S/C25H23BrN4O/c26-22-10-4-5-11-23(22)30-14-12-21(19-27)24(30)25(31)29-17-15-28(16-18-29)13-6-9-20-7-2-1-3-8-20/h1-12,14H,13,15-18H2 |
| InChIK | KNKNAEOFZWIRTB-UHFFFAOYSA-N |
| TotalMolweight | 475.389 |
| Molweight | 475.389 |
| MonoisotopicMass | 474.105522 |
| CLogP | 4.4223 |
| CLogS | -6.612 |
| H Acceptors | 5 |
| TotalSurfaceArea | 342.47 |
| Relative PSA | 0.11846 |
| PolarSurfaceArea | 52.27 |
| Druglikeness | 2.6157 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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