2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Formula:C27H24N6O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is a drug-like molecule.
| MolName | 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide |
| MolecularFormula | C27H24N6O2 |
| Smiles | Nc1c(C(NCCCc2ccccc2)=O)c2nc3ccccc3nc2n1/N=C\c1cc(O)ccc1 |
| InChI | InChI=1S/C27H24N6O2/c28-25-23(27(35)29-15-7-11-18-8-2-1-3-9-18)24-26(32-22-14-5-4-13-21(22)31-24)33(25)30-17-19-10-6-12-20(34)16-19/h1-6,8-10,12-14,16-17,34H,7,11,15,28H2,(H,29,35) |
| InChIK | ZTGMDRQUEKXKBL-UHFFFAOYSA-N |
| TotalMolweight | 464.528 |
| Molweight | 464.528 |
| MonoisotopicMass | 464.196074 |
| CLogP | 4.4106 |
| CLogS | -8.446 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 358.82 |
| Relative PSA | 0.25971 |
| PolarSurfaceArea | 118.42 |
| Druglikeness | 3.6761 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide | 2 - 2-amino-1-[(Z)-(3-hydroxyphenyl)methylideneamino]-N-(3-phenylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off