N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
Formula:C22H21N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide is a drug-like molecule.
| MolName | N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2-pyrrol-1-ylbenzamide |
| MolecularFormula | C22H21N5O4 |
| Smiles | [O-][N+](c(cc(/C=N\NC(c(cccc1)c1-n1cccc1)=O)cc1)c1N1CCOCC1)=O |
| InChI | InChI=1S/C22H21N5O4/c28-22(18-5-1-2-6-19(18)25-9-3-4-10-25)24-23-16-17-7-8-20(21(15-17)27(29)30)26-11-13-31-14-12-26/h1-10,15-16H,11-14H2,(H,24,28) |
| InChIK | AJOGRHFCBRBXBP-UHFFFAOYSA-N |
| TotalMolweight | 419.44 |
| Molweight | 419.44 |
| MonoisotopicMass | 419.159355 |
| CLogP | 2.1339 |
| CLogS | -6.597 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 321.46 |
| Relative PSA | 0.27017 |
| PolarSurfaceArea | 104.68 |
| Druglikeness | 0.10643 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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