N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
Formula:C26H29N9O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine |
| MolecularFormula | C26H29N9O5 |
| Smiles | [O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1)=O |
| InChI | InChI=1S/C26H29N9O5/c36-34(37)20-10-11-23(22(17-20)35(38)39)40-21-9-7-8-19(16-21)18-27-31-24-28-25(32-12-3-1-4-13-32)30-26(29-24)33-14-5-2-6-15-33/h7-11,16-18H,1-6,12-15H2,(H,28,29,30,31) |
| InChIK | YQODQMWPDPCCIB-UHFFFAOYSA-N |
| TotalMolweight | 547.574 |
| Molweight | 547.574 |
| MonoisotopicMass | 547.229166 |
| CLogP | 4.9697 |
| CLogS | -8.536 |
| H Acceptors | 14 |
| H Donors | 1 |
| TotalSurfaceArea | 413.82 |
| Relative PSA | 0.32338 |
| PolarSurfaceArea | 170.41 |
| Druglikeness | -2.6435 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 10 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine | 2 - N-[(Z)-[3-(2,4-dinitrophenoxy)phenyl]methylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off