4-(8-morpholin-4-yl-11-thia-14,15,16-triaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)morpholine
Formula:C20H25N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-(8-morpholin-4-yl-11-thia-14,15,16-triaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)morpholine is a drug-like molecule.
| MolName | 4-(8-morpholin-4-yl-11-thia-14,15,16-triaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)morpholine |
| MolecularFormula | C20H25N6O2S |
| Smiles | C1Cc2c(c3nnnc(N4CCOCC4)c3s3)c3[nH+]c(N3CCOCC3)c2CC1 |
| InChI | InChI=1S/C20H24N6O2S/c1-2-4-14-13(3-1)15-16-17(19(23-24-22-16)26-7-11-28-12-8-26)29-20(15)21-18(14)25-5-9-27-10-6-25/h1-12H2/p+1 |
| InChIK | IFWDNYRUHNWVFZ-UHFFFAOYSA-O |
| TotalMolweight | 413.525 |
| Molweight | 413.525 |
| MonoisotopicMass | 413.175969 |
| CLogP | -0.0932 |
| CLogS | -5.112 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 287.69 |
| Relative PSA | 0.27936 |
| PolarSurfaceArea | 105.99 |
| Druglikeness | -4.0957 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 16 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-(8-morpholin-4-yl-11-thia-14,15,16-triaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)morpholine | 2 - 4-(8-morpholin-4-yl-11-thia-14,15,16-triaza-9-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)morpholine
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