13-[(2-chlorophenyl)methyl]-17-[2-(4-methoxyphenyl)ethyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
Formula:C28H22N5O2Cl
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
13-[(2-chlorophenyl)methyl]-17-[2-(4-methoxyphenyl)ethyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is a drug-like molecule.
| MolName | 13-[(2-chlorophenyl)methyl]-17-[2-(4-methoxyphenyl)ethyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one |
| MolecularFormula | C28H22N5O2Cl |
| Smiles | COc1ccc(CCn2c3nc4ccccc4nc3c3c2N=CN(Cc(cccc2)c2Cl)C3=O)cc1 |
| InChI | InChI=1S/C28H22ClN5O2/c1-36-20-12-10-18(11-13-20)14-15-34-26-24(25-27(34)32-23-9-5-4-8-22(23)31-25)28(35)33(17-30-26)16-19-6-2-3-7-21(19)29/h2-13,17H,14-16H2,1H3 |
| InChIK | UYUPHIFJHHKKQV-UHFFFAOYSA-N |
| TotalMolweight | 495.969 |
| Molweight | 495.969 |
| MonoisotopicMass | 495.146202 |
| CLogP | 4.8325 |
| CLogS | -6.318 |
| H Acceptors | 7 |
| TotalSurfaceArea | 366.97 |
| Relative PSA | 0.18233 |
| PolarSurfaceArea | 72.61 |
| Druglikeness | 4.806 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 13-[(2-chlorophenyl)methyl]-17-[2-(4-methoxyphenyl)ethyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one | 2 - 13-[(2-chlorophenyl)methyl]-17-[2-(4-methoxyphenyl)ethyl]-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
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