3-phenyl-N-[(Z)-pyridin-4-ylmethylideneamino]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
Formula:C21H21N5O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-phenyl-N-[(Z)-pyridin-4-ylmethylideneamino]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is a drug-like molecule.
| MolName | 3-phenyl-N-[(Z)-pyridin-4-ylmethylideneamino]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide |
| MolecularFormula | C21H21N5O |
| Smiles | O=C(c1c(CCCCC2)n2c(-c2ccccc2)n1)N/N=C\c1ccncc1 |
| InChI | InChI=1S/C21H21N5O/c27-21(25-23-15-16-10-12-22-13-11-16)19-18-9-5-2-6-14-26(18)20(24-19)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,25,27) |
| InChIK | MHLHHYIWGIRNJJ-UHFFFAOYSA-N |
| TotalMolweight | 359.432 |
| Molweight | 359.432 |
| MonoisotopicMass | 359.17461 |
| CLogP | 4.1419 |
| CLogS | -4.461 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 288.77 |
| Relative PSA | 0.22447 |
| PolarSurfaceArea | 72.17 |
| Druglikeness | 1.8987 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-phenyl-N-[(Z)-pyridin-4-ylmethylideneamino]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide | 2 - 3-phenyl-N-[(Z)-pyridin-4-ylmethylideneamino]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off