4-[(7-morpholin-4-yl-10-thia-13,15-diaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]butylazanium
Formula:C20H28N6OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(7-morpholin-4-yl-10-thia-13,15-diaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]butylazanium is a drug-like molecule.
| MolName | 4-[(7-morpholin-4-yl-10-thia-13,15-diaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]butylazanium |
| MolecularFormula | C20H28N6OS |
| Smiles | [NH3+]CCCCNc1c2sc3[nH+]c(N4CCOCC4)c(CCC4)c4c3c2ncn1 |
| InChI | InChI=1S/C20H26N6OS/c21-6-1-2-7-22-18-17-16(23-12-24-18)15-13-4-3-5-14(13)19(25-20(15)28-17)26-8-10-27-11-9-26/h12H,1-11,21H2,(H,22,23,24)/p+2 |
| InChIK | BDZFYDMPJCLEAD-UHFFFAOYSA-P |
| TotalMolweight | 400.549 |
| Molweight | 400.549 |
| MonoisotopicMass | 400.204529 |
| CLogP | -3.0164 |
| CLogS | -5.461 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 287.56 |
| Relative PSA | 0.28443 |
| PolarSurfaceArea | 120.3 |
| Druglikeness | -2.3228 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 13 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(7-morpholin-4-yl-10-thia-13,15-diaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]butylazanium | 2 - 4-[(7-morpholin-4-yl-10-thia-13,15-diaza-8-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-yl)amino]butylazanium
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