(3E)-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopentene-1-carboxamide
Formula:C27H38N5O5P
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(3E)-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopentene-1-carboxamide is not a drug-like molecule.
| MolName | (3E)-N-di(piperidin-1-yl)phosphoryl-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopentene-1-carboxamide |
| MolecularFormula | C27H38N5O5P |
| Smiles | [O-][N+](c1cccc(/C=C(\CC2)/C(N3CCOCC3)=C2C(NP(N2CCCCC2)(N2CCCCC2)=O)=O)c1)=O |
| InChI | InChI=1S/C27H38N5O5P/c33-27(28-38(36,30-12-3-1-4-13-30)31-14-5-2-6-15-31)25-11-10-23(26(25)29-16-18-37-19-17-29)20-22-8-7-9-24(21-22)32(34)35/h7-9,20-21H,1-6,10-19H2,(H,28,33,36) |
| InChIK | XAVXGHPYPFFOSM-UHFFFAOYSA-N |
| TotalMolweight | 543.603 |
| Molweight | 543.603 |
| MonoisotopicMass | 543.261057 |
| CLogP | 2.6569 |
| CLogS | -4.523 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 404.6 |
| Relative PSA | 0.22884 |
| PolarSurfaceArea | 120.75 |
| Druglikeness | -9.9368 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.42105 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 19 |
| Symmetricatoms | 10 |
| AcidicOxygens | 1 |
| StereoCon |
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