ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
Formula:C27H31N6O3F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate is not a drug-like molecule.
| MolName | ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate |
| MolecularFormula | C27H31N6O3F |
| Smiles | CCC[C@@H](c1nnnn1CC(OCC)=O)N(Cc(cc1)ccc1F)CC1=Cc(ccc(C)c2)c2NC1=O |
| InChI | InChI=1S/C27H31FN6O3/c1-4-6-24(26-30-31-32-34(26)17-25(35)37-5-2)33(15-19-8-11-22(28)12-9-19)16-21-14-20-10-7-18(3)13-23(20)29-27(21)36/h7-14,24H,4-6,15-17H2,1-3H3,(H,29,36)/t24-/m0/s1 |
| InChIK | HJIVETRZCKRNQX-DEOSSOPVSA-N |
| TotalMolweight | 506.58 |
| Molweight | 506.58 |
| MonoisotopicMass | 506.244167 |
| CLogP | 2.6527 |
| CLogS | -4.097 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 394.92 |
| Relative PSA | 0.2301 |
| PolarSurfaceArea | 102.24 |
| Druglikeness | -3.8114 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 12 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate | 2 - ethyl 2-[5-[(1S)-1-[(4-fluorophenyl)methyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
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