6-chloro-N-[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]-4-phenylquinazolin-2-amine
Formula:C23H29N7OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-chloro-N-[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]-4-phenylquinazolin-2-amine is a drug-like molecule.
| MolName | 6-chloro-N-[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]-4-phenylquinazolin-2-amine |
| MolecularFormula | C23H29N7OCl |
| Smiles | Clc1cc2c(-c3ccccc3)nc(NC3=[NH+]C[NH+](CC[NH+]4CCOCC4)CN3)nc2cc1 |
| InChI | InChI=1S/C23H26ClN7O/c24-18-6-7-20-19(14-18)21(17-4-2-1-3-5-17)28-23(27-20)29-22-25-15-31(16-26-22)9-8-30-10-12-32-13-11-30/h1-7,14H,8-13,15-16H2,(H2,25,26,27,28,29)/p+3 |
| InChIK | ASOLKTASORJPFO-UHFFFAOYSA-Q |
| TotalMolweight | 454.984 |
| Molweight | 454.984 |
| MonoisotopicMass | 454.21221 |
| CLogP | -0.8743 |
| CLogS | -5.592 |
| H Acceptors | 8 |
| H Donors | 5 |
| TotalSurfaceArea | 356.7 |
| Relative PSA | 0.25243 |
| PolarSurfaceArea | 81.92 |
| Druglikeness | -2.8662 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 3 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 6-chloro-N-[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]-4-phenylquinazolin-2-amine | 2 - 6-chloro-N-[3-(2-morpholin-4-ium-4-ylethyl)-1,2,3,4-tetrahydro-1,3,5-triazine-3,5-diium-6-yl]-4-phenylquinazolin-2-amine
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