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Analogs

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Popular Name: [(2S,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3R)-4-methyl-3-(1-methylpyr…

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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) -1.06 -0.58 -41.63 3 5 1 58 211.289 2 ↓
Hi High (pH 8-9.5) -1.06 -1.05 -5.84 2 5 0 56 210.281 2 ↓
Lo Low (pH 4.5-6) -1.06 1.34 -104.97 4 5 2 59 212.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3S)-4-methyl-3-(1-methylpyr…

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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) -1.06 -0.68 -43.19 3 5 1 58 211.289 2 ↓
Hi High (pH 8-9.5) -1.06 -1.14 -6.48 2 5 0 56 210.281 2 ↓
Lo Low (pH 4.5-6) -1.06 1.59 -100.87 4 5 2 59 212.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3R)-4-methyl-3-(1-methylpyr…

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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) -1.06 -0.74 -43.37 3 5 1 58 211.289 2 ↓
Hi High (pH 8-9.5) -1.06 -1.12 -6.34 2 5 0 56 210.281 2 ↓
Lo Low (pH 4.5-6) -1.06 1.51 -101.03 4 5 2 59 212.297 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3S)-4-methyl-3-(1-methylpyr…

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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) -1.06 -0.71 -41.44 3 5 1 58 211.289 2 ↓
Hi High (pH 8-9.5) -1.06 -1.09 -5.67 2 5 0 56 210.281 2 ↓
Lo Low (pH 4.5-6) -1.06 1.28 -104.56 4 5 2 59 212.297 2 ↓

Analogs

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Popular Name: N-methyl-1-[(2R,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine N-methyl-1-[(2R,3S)-4-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) -0.08 1.17 -36.68 2 5 1 47 225.316 3 ↓
Hi High (pH 8-9.5) -0.08 -0.33 -5.81 1 5 0 42 224.308 3 ↓
Lo Low (pH 4.5-6) -0.08 3.16 -99.82 3 5 2 48 226.324 3 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine N-methyl-1-[(2S,3S)-4-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) -0.08 1.2 -38.28 2 5 1 47 225.316 3 ↓
Hi High (pH 8-9.5) -0.08 -0.24 -5.92 1 5 0 42 224.308 3 ↓
Lo Low (pH 4.5-6) -0.08 3.46 -96.54 3 5 2 48 226.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine N-methyl-1-[(2R,3R)-4-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) -0.08 1.14 -38.51 2 5 1 47 225.316 3 ↓
Hi High (pH 8-9.5) -0.08 -0.37 -6.17 1 5 0 42 224.308 3 ↓
Lo Low (pH 4.5-6) -0.08 3.4 -96.62 3 5 2 48 226.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine N-methyl-1-[(2S,3R)-4-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) -0.08 1.28 -36.78 2 5 1 47 225.316 3 ↓
Hi High (pH 8-9.5) -0.08 -0.15 -5.54 1 5 0 42 224.308 3 ↓
Lo Low (pH 4.5-6) -0.08 3.22 -100.1 3 5 2 48 226.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-4-ethyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3S)-4-ethyl-3-(1-methylpyra…

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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) -0.69 0.08 -41.5 3 5 1 58 225.316 3 ↓
Hi High (pH 8-9.5) -0.69 -0.29 -5.41 2 5 0 56 224.308 3 ↓
Lo Low (pH 4.5-6) -0.69 1.92 -103.74 4 5 2 59 226.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-4-ethyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3S)-4-ethyl-3-(1-methylpyra…

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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) -0.69 0.12 -43.03 3 5 1 58 225.316 3 ↓
Hi High (pH 8-9.5) -0.69 -0.35 -6.25 2 5 0 56 224.308 3 ↓
Lo Low (pH 4.5-6) -0.69 2.24 -100.44 4 5 2 59 226.324 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-4-methyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2S,3R)-4-methyl-3-(1,3,5-tr…

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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) 1.04 4.75 -34.92 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 3.5 -5.74 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 5.37 -98 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-4-methyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2S,3S)-4-methyl-3-(1,3,5-tr…

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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) 1.04 4.11 -36.19 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 2.86 -6.05 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 5.84 -95.19 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3R)-4-methyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2R,3R)-4-methyl-3-(1,3,5-tr…

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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) 1.04 4.78 -36.08 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 3.59 -6.17 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 5.84 -96.11 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3S)-4-methyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2R,3S)-4-methyl-3-(1,3,5-tr…

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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) 1.04 4.73 -37.56 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 3.6 -5.87 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 5.35 -97.03 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2R,3S)-4-methyl-3-(1-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) 0.59 2.55 -34.17 2 5 1 47 253.37 4 ↓
Hi High (pH 8-9.5) 0.59 1.28 -5.5 1 5 0 42 252.362 4 ↓
Lo Low (pH 4.5-6) 0.59 4.53 -99.32 3 5 2 48 254.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2S,3S)-4-methyl-3-(1-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) 0.59 2.58 -35.91 2 5 1 47 253.37 4 ↓
Hi High (pH 8-9.5) 0.59 1.39 -5.62 1 5 0 42 252.362 4 ↓
Lo Low (pH 4.5-6) 0.59 4.84 -96.04 3 5 2 48 254.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2R,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2R,3R)-4-methyl-3-(1-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) 0.59 2.52 -36.15 2 5 1 47 253.37 4 ↓
Hi High (pH 8-9.5) 0.59 1.24 -5.82 1 5 0 42 252.362 4 ↓
Lo Low (pH 4.5-6) 0.59 4.79 -95.98 3 5 2 48 254.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(2S,3R)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]propan-2-amine N-[[(2S,3R)-4-methyl-3-(1-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) 0.59 2.65 -34.27 2 5 1 47 253.37 4 ↓
Hi High (pH 8-9.5) 0.59 1.47 -5.26 1 5 0 42 252.362 4 ↓
Lo Low (pH 4.5-6) 0.59 4.59 -99.19 3 5 2 48 254.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-4-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3S)-4-ethyl-3-(1,3,5-trimet…

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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 2.25 -42.72 3 5 1 58 253.37 3 ↓
Hi High (pH 8-9.5) -0.24 1.79 -6.13 2 5 0 56 252.362 3 ↓
Lo Low (pH 4.5-6) -0.24 2.94 -103.54 4 5 2 59 254.378 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-4-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3S)-4-ethyl-3-(1,3,5-trimet…

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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 2.33 -43.29 3 5 1 58 253.37 3 ↓
Hi High (pH 8-9.5) -0.24 1.94 -6.56 2 5 0 56 252.362 3 ↓
Lo Low (pH 4.5-6) -0.24 3.35 -99.26 4 5 2 59 254.378 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-4-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3S)-4-ethyl-3-(1,3,5-trim…

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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) 0.74 4.13 -37.89 2 5 1 47 267.397 4 ↓
Hi High (pH 8-9.5) 0.74 2.71 -6.02 1 5 0 42 266.389 4 ↓
Lo Low (pH 4.5-6) 0.74 4.8 -98.18 3 5 2 48 268.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-4-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3S)-4-ethyl-3-(1,3,5-trim…

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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) 0.74 4.2 -38.39 2 5 1 47 267.397 4 ↓
Hi High (pH 8-9.5) 0.74 2.7 -6.29 1 5 0 42 266.389 4 ↓
Lo Low (pH 4.5-6) 0.74 5.22 -94.58 3 5 2 48 268.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-4-ethyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3S)-4-ethyl-3-(1-methylpy…

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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) 0.30 1.97 -36.75 2 5 1 47 239.343 4 ↓
Hi High (pH 8-9.5) 0.30 0.53 -5.26 1 5 0 42 238.335 4 ↓
Lo Low (pH 4.5-6) 0.30 3.79 -98.84 3 5 2 48 240.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-4-ethyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3S)-4-ethyl-3-(1-methylpy…

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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) 0.30 2 -38.15 2 5 1 47 239.343 4 ↓
Hi High (pH 8-9.5) 0.30 0.49 -5.89 1 5 0 42 238.335 4 ↓
Lo Low (pH 4.5-6) 0.30 4.11 -96 3 5 2 48 240.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-4-propyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3S)-4-propyl-3-(1,3,5-trime…

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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) 0.26 2.99 -42.96 3 5 1 58 267.397 4 ↓
Hi High (pH 8-9.5) 0.26 2.63 -6.16 2 5 0 56 266.389 4 ↓
Lo Low (pH 4.5-6) 0.26 3.67 -104.91 4 5 2 59 268.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-4-propyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3S)-4-propyl-3-(1,3,5-trime…

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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) 0.26 3.07 -43.28 3 5 1 58 267.397 4 ↓
Hi High (pH 8-9.5) 0.26 2.6 -6.54 2 5 0 56 266.389 4 ↓
Lo Low (pH 4.5-6) 0.26 4.08 -100.47 4 5 2 59 268.405 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-3-(1-methylpyrazol-4-yl)-4-propyl-morpholin-2-yl]methanamine [(2R,3S)-3-(1-methylpyrazol-4-yl…

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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) -0.18 0.82 -41.62 3 5 1 58 239.343 4 ↓
Hi High (pH 8-9.5) -0.18 0.45 -5.34 2 5 0 56 238.335 4 ↓
Lo Low (pH 4.5-6) -0.18 2.67 -105.26 4 5 2 59 240.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-3-(1-methylpyrazol-4-yl)-4-propyl-morpholin-2-yl]methanamine [(2S,3S)-3-(1-methylpyrazol-4-yl…

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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) -0.18 0.86 -43 3 5 1 58 239.343 4 ↓
Hi High (pH 8-9.5) -0.18 0.4 -6.13 2 5 0 56 238.335 4 ↓
Lo Low (pH 4.5-6) -0.18 2.99 -101.78 4 5 2 59 240.351 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2R,3S)-4-propyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine N-methyl-1-[(2R,3S)-4-propyl-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) 1.24 4.87 -37.99 2 5 1 47 281.424 5 ↓
Hi High (pH 8-9.5) 1.24 3.45 -5.95 1 5 0 42 280.416 5 ↓
Lo Low (pH 4.5-6) 1.24 5.54 -99.56 3 5 2 48 282.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-4-propyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine N-methyl-1-[(2S,3S)-4-propyl-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) 1.24 4.95 -38.45 2 5 1 47 281.424 5 ↓
Hi High (pH 8-9.5) 1.24 3.44 -6.19 1 5 0 42 280.416 5 ↓
Lo Low (pH 4.5-6) 1.24 5.96 -95.84 3 5 2 48 282.432 5 ↓

Analogs

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Popular Name: N-methyl-1-[(2R,3S)-3-(1-methylpyrazol-4-yl)-4-propyl-morpholin-2-yl]methanamine N-methyl-1-[(2R,3S)-3-(1-methylp…

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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) 0.80 2.71 -36.84 2 5 1 47 253.37 5 ↓
Hi High (pH 8-9.5) 0.80 1.28 -5.18 1 5 0 42 252.362 5 ↓
Lo Low (pH 4.5-6) 0.80 4.56 -100.34 3 5 2 48 254.378 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-4-propyl-morpholin-2-yl]methanamine N-methyl-1-[(2S,3S)-3-(1-methylp…

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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) 0.80 2.74 -38.14 2 5 1 47 253.37 5 ↓
Hi High (pH 8-9.5) 0.80 1.24 -5.75 1 5 0 42 252.362 5 ↓
Lo Low (pH 4.5-6) 0.80 4.87 -97.37 3 5 2 48 254.378 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3R)-4-isopropyl-3-(1,3,5-tr…

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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) 0.06 2.48 -42.48 3 5 1 58 267.397 3 ↓
Hi High (pH 8-9.5) 0.06 2.11 -6.08 2 5 0 56 266.389 3 ↓
Lo Low (pH 4.5-6) 0.06 3.03 -102.51 4 5 2 59 268.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3S)-4-isopropyl-3-(1,3,5-tr…

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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) 0.06 2.03 -43.3 3 5 1 58 267.397 3 ↓
Hi High (pH 8-9.5) 0.06 1.65 -6.31 2 5 0 56 266.389 3 ↓
Lo Low (pH 4.5-6) 0.06 3.53 -98.73 4 5 2 59 268.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3R)-4-isopropyl-3-(1,3,5-tr…

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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) 0.06 2.54 -43.23 3 5 1 58 267.397 3 ↓
Hi High (pH 8-9.5) 0.06 2.09 -6.5 2 5 0 56 266.389 3 ↓
Lo Low (pH 4.5-6) 0.06 3.46 -99.83 4 5 2 59 268.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3S)-4-isopropyl-3-(1,3,5-tr…

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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) 0.06 2.56 -45.31 3 5 1 58 267.397 3 ↓
Hi High (pH 8-9.5) 0.06 2.09 -5.89 2 5 0 56 266.389 3 ↓
Lo Low (pH 4.5-6) 0.06 3.02 -101.66 4 5 2 59 268.405 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-4-isopropyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2R,3S)-4-isopropyl-3-(1-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) -0.39 0.44 -41.21 3 5 1 58 239.343 3 ↓
Hi High (pH 8-9.5) -0.39 -0.01 -5.48 2 5 0 56 238.335 3 ↓
Lo Low (pH 4.5-6) -0.39 2.23 -103.2 4 5 2 59 240.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3S)-4-isopropyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methanamine [(2S,3S)-4-isopropyl-3-(1-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) -0.39 0.5 -42.3 3 5 1 58 239.343 3 ↓
Hi High (pH 8-9.5) -0.39 0.13 -5.72 2 5 0 56 238.335 3 ↓
Lo Low (pH 4.5-6) -0.39 2.57 -99.25 4 5 2 59 240.351 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3R)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3R)-4-isopropyl-3-(1,3,5-…

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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) 1.04 4.35 -37.62 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 2.88 -5.84 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 4.91 -97.17 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3S)-4-isopropyl-3-(1,3,5-…

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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) 1.04 3.9 -38.41 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 2.4 -6.05 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 5.41 -93.99 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3R)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3R)-4-isopropyl-3-(1,3,5-…

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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) 1.04 4.42 -38.36 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 2.98 -6.17 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 5.34 -95.07 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-4-isopropyl-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3S)-4-isopropyl-3-(1,3,5-…

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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) 1.04 4.43 -40.43 2 5 1 47 281.424 4 ↓
Hi High (pH 8-9.5) 1.04 3.01 -5.82 1 5 0 42 280.416 4 ↓
Lo Low (pH 4.5-6) 1.04 4.9 -96.54 3 5 2 48 282.432 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2R,3S)-4-isopropyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2R,3S)-4-isopropyl-3-(1-meth…

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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) 0.59 2.33 -36.47 2 5 1 47 253.37 4 ↓
Hi High (pH 8-9.5) 0.59 0.9 -5.04 1 5 0 42 252.362 4 ↓
Lo Low (pH 4.5-6) 0.59 4.11 -98.27 3 5 2 48 254.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-4-isopropyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]-N-methyl-methanamine 1-[(2S,3S)-4-isopropyl-3-(1-meth…

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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) 0.59 2.38 -37.58 2 5 1 47 253.37 4 ↓
Hi High (pH 8-9.5) 0.59 0.88 -5.67 1 5 0 42 252.362 4 ↓
Lo Low (pH 4.5-6) 0.59 4.46 -94.75 3 5 2 48 254.378 4 ↓

Parameters Provided:

ring.id = 460939
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 = 460939 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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