1-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
Formula:C25H26N4O2Br
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
1-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide is a drug-like molecule.
| MolName | 1-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide |
| MolecularFormula | C25H26N4O2Br |
| Smiles | O=C(c(nc1-c2cccc(Br)c2)cc2c1[nH]c1c2cccc1)NCCC[NH+]1CCOCC1 |
| InChI | InChI=1S/C25H25BrN4O2/c26-18-6-3-5-17(15-18)23-24-20(19-7-1-2-8-21(19)28-24)16-22(29-23)25(31)27-9-4-10-30-11-13-32-14-12-30/h1-3,5-8,15-16,28H,4,9-14H2,(H,27,31)/p+1 |
| InChIK | HVFOSRLQFFYGMP-UHFFFAOYSA-O |
| TotalMolweight | 494.411 |
| Molweight | 494.411 |
| MonoisotopicMass | 493.123912 |
| CLogP | 1.9967 |
| CLogS | -5.248 |
| H Acceptors | 6 |
| H Donors | 3 |
| TotalSurfaceArea | 355.55 |
| Relative PSA | 0.21671 |
| PolarSurfaceArea | 71.45 |
| Druglikeness | -2.4655 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide | 2 - 1-(3-bromophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-9H-pyrido[3,4-b]indole-3-carboxamide
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