10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
Formula:C25H25N3O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one is a drug-like molecule.
| MolName | 10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one |
| MolecularFormula | C25H25N3O2 |
| Smiles | O=C(/C=C/C1=Cc(cccc2CC3)c2N3C1=O)N1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C25H25N3O2/c29-23(27-15-13-26(14-16-27)18-19-5-2-1-3-6-19)10-9-22-17-21-8-4-7-20-11-12-28(24(20)21)25(22)30/h1-10,17H,11-16,18H2 |
| InChIK | AJHJZXFYAVNEFX-UHFFFAOYSA-N |
| TotalMolweight | 399.493 |
| Molweight | 399.493 |
| MonoisotopicMass | 399.194677 |
| CLogP | 3.0886 |
| CLogS | -3.17 |
| H Acceptors | 5 |
| TotalSurfaceArea | 306.45 |
| Relative PSA | 0.11986 |
| PolarSurfaceArea | 43.86 |
| Druglikeness | 7.2344 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one | 2 - 10-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-11-one
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