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Analogs

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Popular Name: N-[[(2S,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(3-pyridyl)methanamine N-[[(2S,5R)-5-(aminomethyl)tetra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.33 3.76 -101.75 4 4 2 54 237.347 5 ↓

Analogs

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Popular Name: N-[[(2R,5R)-5-(aminomethyl)tetrahydrofuran-2-yl]methyl]-N-methyl-1-(3-pyridyl)methanamine N-[[(2R,5R)-5-(aminomethyl)tetra…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.33 3.87 -104.3 4 4 2 54 237.347 5 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5R)-5-[[methyl(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 5.73 -95.25 3 4 2 43 251.374 6 ↓

Analogs

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Popular Name: N-methyl-1-[(2R,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5R)-5-[[methyl(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 5.8 -96.08 3 4 2 43 251.374 6 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2S,5S)-5-[[methyl(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 5.65 -96.42 3 4 2 43 251.374 6 ↓

Analogs

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Popular Name: N-methyl-1-[(2R,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methanamine N-methyl-1-[(2R,5S)-5-[[methyl(3…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.65 5.6 -97.08 3 4 2 43 251.374 6 ↓

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5R)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.5 -97.55 3 4 2 43 265.401 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5R)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.65 -95.77 3 4 2 43 265.401 7 ↓

Analogs

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Popular Name: N-[[(2S,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2S,5S)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.5 -96.17 3 4 2 43 265.401 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]ethanamine N-[[(2R,5S)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 6.45 -96.73 3 4 2 43 265.401 7 ↓

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5R)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 7.25 -99.22 3 4 2 43 279.428 8 ↓

Analogs

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Popular Name: N-[[(2R,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5R)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 7.41 -97.41 3 4 2 43 279.428 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2S,5S)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 7.25 -97.78 3 4 2 43 279.428 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-amine N-[[(2R,5S)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.18 7.31 -97.4 3 4 2 43 279.428 8 ↓

Analogs

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Popular Name: N-[[(2S,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5R)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 7.1 -94.41 3 4 2 43 279.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5R)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 7.18 -95.25 3 4 2 43 279.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2S,5S)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 7.01 -95.49 3 4 2 43 279.428 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-amine N-[[(2R,5S)-5-[[methyl(3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.32 7.09 -95.28 3 4 2 43 279.428 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2S,5R)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 7.54 -93.71 3 4 2 43 293.455 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2R,5R)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 7.61 -94.53 3 4 2 43 293.455 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2S,5S)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 7.55 -94.6 3 4 2 43 293.455 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-2-am 2-methyl-N-[[(2R,5S)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 7.41 -95.44 3 4 2 43 293.455 7 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2S,5R)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 7.93 -99.82 3 4 2 43 293.455 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R,5R)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2R,5R)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 8.09 -98.01 3 4 2 43 293.455 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2S,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2S,5S)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 7.95 -98.27 3 4 2 43 293.455 8 ↓

Analogs

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Popular Name: 2-methyl-N-[[(2R,5S)-5-[[methyl(3-pyridylmethyl)amino]methyl]tetrahydrofuran-2-yl]methyl]propan-1-am 2-methyl-N-[[(2R,5S)-5-[[methyl(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.42 8 -98.03 3 4 2 43 293.455 8 ↓

Analogs

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Popular Name: 3-methyl-N-(3-pyridylmethyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]but-2-en-1-amine 3-methyl-N-(3-pyridylmethyl)-N-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.35 -36.3 1 3 1 27 261.389 6 ↓
Mid Mid (pH 6-8) 2.56 6.03 -5.95 0 3 0 25 260.381 6 ↓

Analogs

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Popular Name: 3-methyl-N-(3-pyridylmethyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]but-2-en-1-amine 3-methyl-N-(3-pyridylmethyl)-N-[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.56 8.64 -33.89 1 3 1 27 261.389 6 ↓
Mid Mid (pH 6-8) 2.56 6.21 -5.38 0 3 0 25 260.381 6 ↓

Analogs

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Popular Name: N-(methylcarbamoyl)-2-[3-pyridylmethyl-[[(2S)-tetrahydrofuran-2-yl]methyl]amino]acetamide N-(methylcarbamoyl)-2-[3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.14 2.14 -21.06 2 7 0 84 306.366 6 ↓
Mid Mid (pH 6-8) 0.14 4.2 -58.18 3 7 1 85 307.374 6 ↓

Analogs

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Popular Name: N-(methylcarbamoyl)-2-[3-pyridylmethyl-[[(2R)-tetrahydrofuran-2-yl]methyl]amino]acetamide N-(methylcarbamoyl)-2-[3-pyridyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.14 2.11 -22.54 2 7 0 84 306.366 6 ↓
Mid Mid (pH 6-8) 0.14 4.49 -51.19 3 7 1 85 307.374 6 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-[[(2S)-tetrahydrofuran-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 6.21 -37.61 2 3 1 39 249.378 4 ↓
Hi High (pH 8-9.5) 2.40 5.79 -6.99 1 3 0 34 248.37 4 ↓
Mid Mid (pH 6-8) 2.40 6.6 -89.62 3 3 2 40 250.386 4 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-[[(2S)-tetrahydrofuran-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 6.2 -38.1 2 3 1 39 249.378 4 ↓
Hi High (pH 8-9.5) 2.40 5.55 -4.77 1 3 0 34 248.37 4 ↓
Mid Mid (pH 6-8) 2.40 6.58 -88.68 3 3 2 40 250.386 4 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-[[(2R)-tetrahydrofuran-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 6.22 -37.38 2 3 1 39 249.378 4 ↓
Hi High (pH 8-9.5) 2.40 5.89 -5.11 1 3 0 34 248.37 4 ↓
Mid Mid (pH 6-8) 2.40 6.61 -88.95 3 3 2 40 250.386 4 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-[[(2R)-tetrahydrofuran-2-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 6.2 -38.95 2 3 1 39 249.378 4 ↓
Hi High (pH 8-9.5) 2.40 5.63 -4.82 1 3 0 34 248.37 4 ↓
Mid Mid (pH 6-8) 2.40 6.58 -88.13 3 3 2 40 250.386 4 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-[(1S)-1-[(2S)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.49 -33.1 2 3 1 39 263.405 4 ↓
Mid Mid (pH 6-8) 2.73 6.87 -88.74 3 3 2 40 264.413 4 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1S)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-[(1S)-1-[(2S)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.91 -36.54 2 3 1 39 263.405 4 ↓
Mid Mid (pH 6-8) 2.73 7.29 -87.63 3 3 2 40 264.413 4 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

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Popular Name: (1R)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1R)-N-[(1R)-1-[(2S)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.64 -35.46 2 3 1 39 263.405 4 ↓
Mid Mid (pH 6-8) 2.73 7.03 -87.79 3 3 2 40 264.413 4 ↓

Analogs

42816954
42816954
42816959
42816959
42816963
42816963
42816968
42816968

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[(1R)-1-[(2S)-tetrahydrofuran-2-yl]ethyl]-1-(2,4,6-trimethyl-3-pyridyl)ethanamine (1S)-N-[(1R)-1-[(2S)-tetrahydrof…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.73 6.47 -34.46 2 3 1 39 263.405 4 ↓
Mid Mid (pH 6-8) 2.73 6.85 -87 3 3 2 40 264.413 4 ↓

Analogs

42467778
42467778
42467781
42467781

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Popular Name: (1R)-N-methyl-1-(3-pyridyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-methyl-1-(3-pyridyl)-N-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.13 1.86 -53.01 3 4 1 53 236.339 5 ↓
Hi High (pH 8-9.5) -0.13 1.73 -6.56 2 4 0 51 235.331 5 ↓
Lo Low (pH 4.5-6) -0.13 3.9 -117.31 4 4 2 54 237.347 5 ↓

Analogs

42467778
42467778
42467781
42467781

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-methyl-1-(3-pyridyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-methyl-1-(3-pyridyl)-N-[[…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.13 2.63 -44.4 3 4 1 53 236.339 5 ↓
Hi High (pH 8-9.5) -0.13 2.18 -3.62 2 4 0 51 235.331 5 ↓
Lo Low (pH 4.5-6) -0.13 3.86 -122.4 4 4 2 54 237.347 5 ↓

Analogs

42468134
42468134
42468137
42468137

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Popular Name: 1-(6-chloro-3-pyridyl)-N-methyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]methanamine 1-(6-chloro-3-pyridyl)-N-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 6 -42.15 1 3 1 27 241.742 4 ↓
Hi High (pH 8-9.5) 1.90 3.6 -5.75 0 3 0 25 240.734 4 ↓

Analogs

42468134
42468134
42468137
42468137

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-chloro-3-pyridyl)-N-methyl-N-[[(2R)-tetrahydrofuran-2-yl]methyl]methanamine 1-(6-chloro-3-pyridyl)-N-methyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.90 6.02 -41.16 1 3 1 27 241.742 4 ↓
Hi High (pH 8-9.5) 1.90 3.65 -5.62 0 3 0 25 240.734 4 ↓

Analogs

42467781
42467781
43423795
43423795
43423796
43423796
43423797
43423797
43423798
43423798

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-(3-pyridyl)-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-ethyl-1-(3-pyridyl)-N-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.24 2.52 -53.32 3 4 1 53 250.366 6 ↓
Mid Mid (pH 6-8) 0.24 4.03 -30.52 3 4 1 53 250.366 6 ↓
Mid Mid (pH 6-8) 0.24 4.3 -127.01 4 4 2 54 251.374 6 ↓

Analogs

43423795
43423795
43423796
43423796
43423797
43423797
43423798
43423798
43423799
43423799

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-ethyl-1-(3-pyridyl)-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethane-1,2-diamine (1R)-N-ethyl-1-(3-pyridyl)-N-[[(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.24 1.52 -43.88 3 4 1 53 250.366 6 ↓
Mid Mid (pH 6-8) 0.24 3.4 -29.11 3 4 1 53 250.366 6 ↓
Mid Mid (pH 6-8) 0.24 3.78 -119.28 4 4 2 54 251.374 6 ↓

Analogs

42468137
42468137
42464064
42464064
42464066
42464066
42464072
42464072
42464074
42464074

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Popular Name: N-[(6-chloro-3-pyridyl)methyl]-N-[[(2S)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(6-chloro-3-pyridyl)methyl]-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.79 -41.4 1 3 1 27 255.769 5 ↓
Hi High (pH 8-9.5) 2.27 4.15 -5.5 0 3 0 25 254.761 5 ↓

Analogs

42464064
42464064
42464066
42464066
42464072
42464072
42464074
42464074

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(6-chloro-3-pyridyl)methyl]-N-[[(2R)-tetrahydrofuran-2-yl]methyl]ethanamine N-[(6-chloro-3-pyridyl)methyl]-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 6.4 -40.25 1 3 1 27 255.769 5 ↓
Hi High (pH 8-9.5) 2.27 4.23 -6.27 0 3 0 25 254.761 5 ↓

Parameters Provided:

ring.id = 166301
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 166301 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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