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Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)ethanamine (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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) 2.28 6.98 -41.65 3 2 1 31 217.336 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)ethanamine (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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) 2.28 7.05 -42.61 3 2 1 31 217.336 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)ethanol (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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) 2.78 6.03 -4.87 1 2 0 23 217.312 3 ↓
Lo Low (pH 4.5-6) 2.78 6.76 -30.2 2 2 1 25 218.32 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)ethanol (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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) 2.78 6.25 -4.49 1 2 0 23 217.312 3 ↓
Lo Low (pH 4.5-6) 2.78 7.03 -30.45 2 2 1 25 218.32 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-ethanamine (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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) 3.19 8.73 -33.77 2 2 1 20 231.363 4 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-ethanamine (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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) 3.19 8.19 -37.66 2 2 1 20 231.363 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)-N-ethyl-ethanamine (1R)-1-cyclopropyl-2-(3,4-dihydr…

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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) 3.57 9.57 -31.92 2 2 1 20 245.39 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)-N-ethyl-ethanamine (1S)-1-cyclopropyl-2-(3,4-dihydr…

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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) 3.57 9.18 -35.61 2 2 1 20 245.39 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(3,4-dih…

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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) 4.07 10.27 -32.96 2 2 1 20 259.417 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(3,4-dih…

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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) 4.07 9.77 -36.39 2 2 1 20 259.417 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(2R)-2-met…

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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) 2.61 7.47 -37.71 3 2 1 31 231.363 3 ↓
Lo Low (pH 4.5-6) 2.61 7.38 -100.35 4 2 2 32 232.371 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(2S)-2-met…

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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) 2.61 7.14 -35.58 3 2 1 31 231.363 3 ↓
Lo Low (pH 4.5-6) 2.61 7.72 -113.5 4 2 2 32 232.371 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 3.52 9.1 -33.37 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 3.52 8.26 -100.74 3 2 2 21 246.398 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 3.52 9.03 -36.1 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 3.52 7.88 -103.94 3 2 2 21 246.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-ethyl-2-[(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) 3.90 9.84 -34.37 2 2 1 20 259.417 5 ↓
Lo Low (pH 4.5-6) 3.90 9.9 -101.6 3 2 2 21 260.425 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1S)-1-cyclopropyl-N-ethyl-2-[(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) 3.90 9.87 -31.59 2 2 1 20 259.417 5 ↓
Lo Low (pH 4.5-6) 3.90 9.8 -94.59 3 2 2 21 260.425 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-[(2S)-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) 4.40 10.6 -34.94 2 2 1 20 273.444 6 ↓
Lo Low (pH 4.5-6) 4.40 10.66 -103.06 3 2 2 21 274.452 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-[(2S)-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) 4.40 10.62 -31.96 2 2 1 20 273.444 6 ↓
Lo Low (pH 4.5-6) 4.40 10.54 -95.77 3 2 2 21 274.452 6 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine (1R)-1-cyclopropyl-2-(6-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) 2.71 7.65 -41.59 3 2 1 31 231.363 3 ↓
Lo Low (pH 4.5-6) 2.71 7.58 -104.28 4 2 2 32 232.371 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine (1S)-1-cyclopropyl-2-(6-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) 2.71 7.72 -42.58 3 2 1 31 231.363 3 ↓
Lo Low (pH 4.5-6) 2.71 8.07 -121.52 4 2 2 32 232.371 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine (1R)-1-cyclopropyl-N-methyl-2-(6…

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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) 3.62 9.41 -33.81 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 3.62 9.22 -99.06 3 2 2 21 246.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-methyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine (1S)-1-cyclopropyl-N-methyl-2-(6…

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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) 3.62 8.85 -37.67 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 3.62 9.36 -113.26 3 2 2 21 246.398 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine (1R)-1-cyclopropyl-N-ethyl-2-(6-…

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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) 3.99 10.17 -32.56 2 2 1 20 259.417 5 ↓
Lo Low (pH 4.5-6) 3.99 10.02 -98.24 3 2 2 21 260.425 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine (1S)-1-cyclopropyl-N-ethyl-2-(6-…

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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) 3.99 9.68 -35.85 2 2 1 20 259.417 5 ↓
Lo Low (pH 4.5-6) 3.99 10.22 -112.39 3 2 2 21 260.425 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(6-methy…

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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) 4.50 10.94 -33.01 2 2 1 20 273.444 6 ↓
Lo Low (pH 4.5-6) 4.50 10.78 -99.5 3 2 2 21 274.452 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(6-methy…

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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) 4.50 10.43 -36.34 2 2 1 20 273.444 6 ↓
Lo Low (pH 4.5-6) 4.50 10.98 -114.43 3 2 2 21 274.452 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 3.38 6.76 -9.11 1 3 0 39 269.392 4 ↓
Lo Low (pH 4.5-6) 3.38 7.85 -33.27 2 3 1 40 270.4 4 ↓
Lo Low (pH 4.5-6) 3.38 7.99 -46.63 2 3 1 44 270.4 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 3.38 6.18 -8.56 1 3 0 39 269.392 4 ↓
Lo Low (pH 4.5-6) 3.38 7.48 -50.51 2 3 1 44 270.4 4 ↓
Lo Low (pH 4.5-6) 3.38 7.81 -37.31 2 3 1 40 270.4 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 3.00 6.65 -6.49 2 3 0 53 255.365 3 ↓
Lo Low (pH 4.5-6) 3.00 6.94 -45.54 3 3 1 55 256.373 3 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (2R)-2-amino-2-cyclopropyl-3-[(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) 3.00 6.65 -9.45 2 3 0 53 255.365 3 ↓
Lo Low (pH 4.5-6) 3.00 6.94 -51.13 3 3 1 55 256.373 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 3.75 8.4 -7.51 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.75 9.1 -34.31 2 3 1 40 284.427 5 ↓
Lo Low (pH 4.5-6) 3.75 9.21 -38.07 2 3 1 44 284.427 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 3.75 8.14 -4.66 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.75 9.05 -34.54 2 3 1 44 284.427 5 ↓
Lo Low (pH 4.5-6) 3.75 9.21 -35.71 2 3 1 40 284.427 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(3R)-3-met…

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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) 2.51 7.47 -36.13 3 2 1 31 231.363 3 ↓
Lo Low (pH 4.5-6) 2.51 7.78 -121.17 4 2 2 32 232.371 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-[(3S)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-2-[(3S)-3-met…

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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) 2.51 7.56 -41.6 3 2 1 31 231.363 3 ↓
Lo Low (pH 4.5-6) 2.51 7.52 -104.4 4 2 2 32 232.371 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 3.42 8.66 -40.43 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 3.42 8.91 -106.17 3 2 2 21 246.398 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-[(3S)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-methyl-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) 3.42 8.76 -41.1 2 2 1 20 245.39 4 ↓
Lo Low (pH 4.5-6) 3.42 9.18 -106.23 3 2 2 21 246.398 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1R)-1-cyclopropyl-N-ethyl-2-[(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) 3.80 9.85 -30.84 2 2 1 20 259.417 5 ↓
Lo Low (pH 4.5-6) 3.80 10.11 -112.27 3 2 2 21 260.425 5 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanamine (1S)-1-cyclopropyl-N-ethyl-2-[(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) 3.80 9.99 -34.3 2 2 1 20 259.417 5 ↓
Lo Low (pH 4.5-6) 3.80 9.93 -98.6 3 2 2 21 260.425 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-[(3R)-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) 4.30 10.61 -31.24 2 2 1 20 273.444 6 ↓
Lo Low (pH 4.5-6) 4.30 10.89 -114.29 3 2 2 21 274.452 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-[(3R)-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-[(3R)-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) 4.30 10.74 -34.77 2 2 1 20 273.444 6 ↓
Lo Low (pH 4.5-6) 4.30 10.69 -99.97 3 2 2 21 274.452 6 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 3.47 7.05 -4.57 1 3 0 39 269.392 4 ↓
Lo Low (pH 4.5-6) 3.47 8.14 -35.79 2 3 1 40 270.4 4 ↓
Lo Low (pH 4.5-6) 3.47 8.22 -48.98 2 3 1 44 270.4 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 3.47 7.26 -8.42 1 3 0 39 269.392 4 ↓
Lo Low (pH 4.5-6) 3.47 8.12 -36.9 2 3 1 40 270.4 4 ↓
Lo Low (pH 4.5-6) 3.47 8.42 -49.05 2 3 1 44 270.4 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(6-…

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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) 3.10 7.33 -9.38 2 3 0 53 255.365 3 ↓
Lo Low (pH 4.5-6) 3.10 7.59 -53.72 3 3 1 55 256.373 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(6-…

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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) 3.10 7.05 -9.13 2 3 0 53 255.365 3 ↓
Lo Low (pH 4.5-6) 3.10 7.42 -53.52 3 3 1 55 256.373 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 3.85 8.09 -8.64 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.85 9.78 -33 2 3 1 40 284.427 5 ↓
Lo Low (pH 4.5-6) 3.85 9.27 -46.44 2 3 1 44 284.427 5 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 3.85 8.02 -5.01 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.85 8.9 -37.67 2 3 1 40 284.427 5 ↓
Lo Low (pH 4.5-6) 3.85 9.21 -40.5 2 3 1 44 284.427 5 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(methylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) 3.05 6.62 -9.34 1 3 0 39 255.365 4 ↓
Lo Low (pH 4.5-6) 3.05 7.28 -17.65 2 3 0 40 256.373 4 ↓
Lo Low (pH 4.5-6) 3.05 7.82 -48.27 2 3 1 44 256.373 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(methylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) 3.05 6.42 -5.11 1 3 0 39 255.365 4 ↓
Lo Low (pH 4.5-6) 3.05 8.35 -30.61 2 3 1 40 256.373 4 ↓
Lo Low (pH 4.5-6) 3.05 7.72 -43.38 2 3 1 44 256.373 4 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(isopropylamino)propanenitrile (2S)-2-cyclopropyl-3-(3,4-dihydr…

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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) 3.72 8.4 -7.7 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.72 8.97 -47.71 2 3 1 44 284.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-3-(3,4-dihydro-2H-quinolin-1-yl)-2-(isopropylamino)propanenitrile (2R)-2-cyclopropyl-3-(3,4-dihydr…

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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) 3.72 7.97 -4.11 1 3 0 39 283.419 5 ↓
Lo Low (pH 4.5-6) 3.72 8.54 -48.21 2 3 1 44 284.427 5 ↓

Parameters Provided:

ring.id = 243623
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 = 243623 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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