(E)-1-[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
Formula:C26H23N4O3Cl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-1-[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one |
| MolecularFormula | C26H23N4O3Cl3 |
| Smiles | [O-][N+](c(ccc(N(CC1)CCN1C(/C=C/c(ccc(Cl)c1)c1Cl)=O)c1)c1NCc(cc1)ccc1Cl)=O |
| InChI | InChI=1S/C26H23Cl3N4O3/c27-20-5-1-18(2-6-20)17-30-24-16-22(8-9-25(24)33(35)36)31-11-13-32(14-12-31)26(34)10-4-19-3-7-21(28)15-23(19)29/h1-10,15-16,30H,11-14,17H2 |
| InChIK | DUCKDGSXOJDMQV-UHFFFAOYSA-N |
| TotalMolweight | 545.853 |
| Molweight | 545.853 |
| MonoisotopicMass | 544.083572 |
| CLogP | 5.2292 |
| CLogS | -7.094 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 394.32 |
| Relative PSA | 0.15728 |
| PolarSurfaceArea | 81.4 |
| Druglikeness | 0.5533 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| Aromatic Amines | 2 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-1-[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one | 2 - (E)-1-[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off