(3S)-3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine
Formula:C21H28N2O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine is a drug-like molecule.
| MolName | (3S)-3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine |
| MolecularFormula | C21H28N2O2 |
| Smiles | CC(C)CC[C@@H](CCNCc1ncccc1)c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H28N2O2/c1-16(2)6-7-17(10-12-22-14-19-5-3-4-11-23-19)18-8-9-20-21(13-18)25-15-24-20/h3-5,8-9,11,13,16-17,22H,6-7,10,12,14-15H2,1-2H3/t17-/m0/s1 |
| InChIK | FBTLVNVALYBICY-KRWDZBQOSA-N |
| TotalMolweight | 340.465 |
| Molweight | 340.465 |
| MonoisotopicMass | 340.215078 |
| CLogP | 4.4921 |
| CLogS | -4.475 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 281.82 |
| Relative PSA | 0.15056 |
| PolarSurfaceArea | 43.38 |
| Druglikeness | -0.81097 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (3S)-3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine | 2 - (3S)-3-(1,3-benzodioxol-5-yl)-6-methyl-N-(pyridin-2-ylmethyl)heptan-1-amine
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