3-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol
Formula:C20H26N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol is a drug-like molecule.
| MolName | 3-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol |
| MolecularFormula | C20H26N5O2S |
| Smiles | OCCCNc1c2sc3[nH+]c(N4CCOCC4)c(CCCC4)c4c3c2ncn1 |
| InChI | InChI=1S/C20H25N5O2S/c26-9-3-6-21-18-17-16(22-12-23-18)15-13-4-1-2-5-14(13)19(24-20(15)28-17)25-7-10-27-11-8-25/h12,26H,1-11H2,(H,21,22,23)/p+1 |
| InChIK | VKCUZKWKRJSYEC-UHFFFAOYSA-O |
| TotalMolweight | 400.525 |
| Molweight | 400.525 |
| MonoisotopicMass | 400.18072 |
| CLogP | 0.4398 |
| CLogS | -5.385 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 286.18 |
| Relative PSA | 0.28098 |
| PolarSurfaceArea | 112.89 |
| Druglikeness | -5.4215 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol | 2 - 3-[(8-morpholin-4-yl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-9-ium-13-yl)amino]propan-1-ol
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off