5,6-diamino-8-[bis(prop-2-enyl)amino]-3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
Formula:C25H30N7O
Mutagenic:none
Tumorigenic:low
Reproductive Effective:none
5,6-diamino-8-[bis(prop-2-enyl)amino]-3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile is a drug-like molecule.
| MolName | 5,6-diamino-8-[bis(prop-2-enyl)amino]-3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile |
| MolecularFormula | C25H30N7O |
| Smiles | C=CCN(CC=C)c1[nH+]c(N)c2c(N)nc(N(CCC3=CCCCC3)C(C3)=O)c3c2c1C#N |
| InChI | InChI=1S/C25H29N7O/c1-3-11-31(12-4-2)24-18(15-26)20-17-14-19(33)32(13-10-16-8-6-5-7-9-16)25(17)30-23(28)21(20)22(27)29-24/h3-4,8H,1-2,5-7,9-14H2,(H2,27,29)(H2,28,30)/p+1 |
| InChIK | NSBHODQJVBWAKT-UHFFFAOYSA-O |
| TotalMolweight | 444.561 |
| Molweight | 444.561 |
| MonoisotopicMass | 444.251183 |
| CLogP | 1.5757 |
| CLogS | -7.71 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 342.14 |
| Relative PSA | 0.21982 |
| PolarSurfaceArea | 126.41 |
| Druglikeness | -9.1589 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | 1,3-diamino-aryl |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 5,6-diamino-8-[bis(prop-2-enyl)amino]-3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile | 2 - 5,6-diamino-8-[bis(prop-2-enyl)amino]-3-[2-(cyclohexen-1-yl)ethyl]-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridin-7-ium-9-carbonitrile
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