UCSF
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Analogs

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Popular Name: [(2S,3S)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine [(2S,3S)-1-methyl-2-(5-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) 1.49 5.66 -105.57 4 3 2 45 224.348 2 ↓
Hi High (pH 8-9.5) 1.49 5.35 -28.97 3 3 1 44 223.34 2 ↓
Mid Mid (pH 6-8) 1.49 3.71 -44.87 3 3 1 44 223.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine [(2R,3S)-1-methyl-2-(5-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) 1.49 5.42 -97.37 4 3 2 45 224.348 2 ↓
Hi High (pH 8-9.5) 1.49 5.04 -30.52 3 3 1 44 223.34 2 ↓
Mid Mid (pH 6-8) 1.49 3.42 -41.29 3 3 1 44 223.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S,3R)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine [(2S,3R)-1-methyl-2-(5-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) 1.49 5.53 -96.89 4 3 2 45 224.348 2 ↓
Hi High (pH 8-9.5) 1.49 5.22 -30.51 3 3 1 44 223.34 2 ↓
Mid Mid (pH 6-8) 1.49 3.53 -41.28 3 3 1 44 223.34 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine [(2R,3R)-1-methyl-2-(5-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) 1.49 5.66 -105.61 4 3 2 45 224.348 2 ↓
Hi High (pH 8-9.5) 1.49 5.38 -31.89 3 3 1 44 223.34 2 ↓
Mid Mid (pH 6-8) 1.49 3.72 -44.77 3 3 1 44 223.34 2 ↓

Analogs

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Popular Name: [(2R,3R)-2-(2-furyl)-1-methyl-azepan-3-yl]methanamine [(2R,3R)-2-(2-furyl)-1-methyl-az…

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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) 1.26 4.85 -99.65 4 3 2 45 210.321 2 ↓
Hi High (pH 8-9.5) 1.26 4.53 -31.99 3 3 1 44 209.313 2 ↓
Mid Mid (pH 6-8) 1.26 2.87 -44.79 3 3 1 44 209.313 2 ↓

Analogs

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Popular Name: [(2R,3S)-2-(2-furyl)-1-methyl-azepan-3-yl]methanamine [(2R,3S)-2-(2-furyl)-1-methyl-az…

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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) 1.26 4.58 -97.93 4 3 2 45 210.321 2 ↓
Hi High (pH 8-9.5) 1.26 4.2 -30.75 3 3 1 44 209.313 2 ↓
Mid Mid (pH 6-8) 1.26 2.45 -43.23 3 3 1 44 209.313 2 ↓

Analogs

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Popular Name: [(2R,3R)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-yl]methanamine [(2R,3R)-2-(5-bromo-2-furyl)-1-m…

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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) 2.20 5.58 -104.93 4 3 2 45 289.217 2 ↓
Hi High (pH 8-9.5) 2.20 5.2 -33.05 3 3 1 44 288.209 2 ↓
Mid Mid (pH 6-8) 2.20 3.6 -47.38 3 3 1 44 288.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-yl]methanamine [(2R,3S)-2-(5-bromo-2-furyl)-1-m…

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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) 2.20 5.3 -102.69 4 3 2 45 289.217 2 ↓
Hi High (pH 8-9.5) 2.20 4.95 -32.1 3 3 1 44 288.209 2 ↓
Mid Mid (pH 6-8) 2.20 3.18 -45.49 3 3 1 44 288.209 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-2-(2-furyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3S)-2-(2-furyl)-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) 2.25 6.75 -94.65 3 3 2 34 224.348 3 ↓
Mid Mid (pH 6-8) 2.25 4.78 -39.38 2 3 1 33 223.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3R)-2-(2-furyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3R)-2-(2-furyl)-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) 2.25 6.59 -92.4 3 3 2 34 224.348 3 ↓
Mid Mid (pH 6-8) 2.25 4.62 -36.4 2 3 1 33 223.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3R)-1-ethyl-2-(2-furyl)azepan-3-yl]methanamine [(2R,3R)-1-ethyl-2-(2-furyl)azep…

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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) 1.64 5.48 -99.5 4 3 2 45 224.348 3 ↓
Hi High (pH 8-9.5) 1.64 5.16 -30.41 3 3 1 44 223.34 3 ↓
Mid Mid (pH 6-8) 1.64 3.64 -44.59 3 3 1 44 223.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(2R,3S)-1-ethyl-2-(2-furyl)azepan-3-yl]methanamine [(2R,3S)-1-ethyl-2-(2-furyl)azep…

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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) 1.64 5.19 -96.69 4 3 2 45 224.348 3 ↓
Hi High (pH 8-9.5) 1.64 4.82 -28.88 3 3 1 44 223.34 3 ↓
Mid Mid (pH 6-8) 1.64 3.36 -41.11 3 3 1 44 223.34 3 ↓

Analogs

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Popular Name: (2R,3S)-2-(2-furyl)-1-methyl-azepan-3-amine (2R,3S)-2-(2-furyl)-1-methyl-aze…

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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) 0.95 3.96 -28.2 3 3 1 44 195.286 1 ↓
Lo Low (pH 4.5-6) 0.95 4.44 -103.86 4 3 2 45 196.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(2-furyl)-1-methyl-azepan-3-amine (2R,3R)-2-(2-furyl)-1-methyl-aze…

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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) 0.95 3.76 -30.64 3 3 1 44 195.286 1 ↓
Lo Low (pH 4.5-6) 0.95 4.21 -100.24 4 3 2 45 196.294 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-amine (2R,3S)-2-(5-bromo-2-furyl)-1-me…

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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) 1.89 4.69 -30.22 3 3 1 44 274.182 1 ↓
Lo Low (pH 4.5-6) 1.89 5.16 -110.21 4 3 2 45 275.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-amine (2R,3R)-2-(5-bromo-2-furyl)-1-me…

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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) 1.89 4.49 -32.44 3 3 1 44 274.182 1 ↓
Lo Low (pH 4.5-6) 1.89 4.94 -104.66 4 3 2 45 275.19 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R)-1-methyl-2-(5-methyl-2-furyl)azepan-3-amine (2S,3R)-1-methyl-2-(5-methyl-2-f…

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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) 1.17 4.92 -30.88 3 3 1 44 209.313 1 ↓
Lo Low (pH 4.5-6) 1.17 5.24 -104.05 4 3 2 45 210.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-methyl-2-(5-methyl-2-furyl)azepan-3-amine (2R,3R)-1-methyl-2-(5-methyl-2-f…

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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) 1.17 4.78 -30.64 3 3 1 44 209.313 1 ↓
Lo Low (pH 4.5-6) 1.17 5.05 -100.19 4 3 2 45 210.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S)-1-methyl-2-(5-methyl-2-furyl)azepan-3-amine (2S,3S)-1-methyl-2-(5-methyl-2-f…

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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) 1.17 4.73 -30.07 3 3 1 44 209.313 1 ↓
Lo Low (pH 4.5-6) 1.17 4.98 -100.15 4 3 2 45 210.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-methyl-2-(5-methyl-2-furyl)azepan-3-amine (2R,3S)-1-methyl-2-(5-methyl-2-f…

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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) 1.17 4.77 -27.98 3 3 1 44 209.313 1 ↓
Lo Low (pH 4.5-6) 1.17 5.24 -104.05 4 3 2 45 210.321 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-ethyl-2-(2-furyl)azepan-3-amine (2R,3S)-1-ethyl-2-(2-furyl)azepa…

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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) 1.33 4.65 -26.85 3 3 1 44 209.313 2 ↓
Lo Low (pH 4.5-6) 1.33 5.07 -103.91 4 3 2 45 210.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-ethyl-2-(2-furyl)azepan-3-amine (2R,3R)-1-ethyl-2-(2-furyl)azepa…

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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) 1.33 4.38 -29.28 3 3 1 44 209.313 2 ↓
Lo Low (pH 4.5-6) 1.33 4.82 -99.47 4 3 2 45 210.321 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-2-(5-bromo-2-furyl)-1-ethyl-azepan-3-amine (2R,3S)-2-(5-bromo-2-furyl)-1-et…

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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) 2.26 5.38 -29.15 3 3 1 44 288.209 2 ↓
Lo Low (pH 4.5-6) 2.26 5.79 -110.43 4 3 2 45 289.217 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-2-(5-bromo-2-furyl)-1-ethyl-azepan-3-amine (2R,3R)-2-(5-bromo-2-furyl)-1-et…

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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) 2.26 5.1 -31.31 3 3 1 44 288.209 2 ↓
Lo Low (pH 4.5-6) 2.26 5.55 -103.98 4 3 2 45 289.217 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S)-1-ethyl-2-(5-methyl-2-furyl)azepan-3-amine (2R,3S)-1-ethyl-2-(5-methyl-2-fu…

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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) 1.55 5.47 -26.65 3 3 1 44 223.34 2 ↓
Lo Low (pH 4.5-6) 1.55 5.89 -104.32 4 3 2 45 224.348 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R)-1-ethyl-2-(5-methyl-2-furyl)azepan-3-amine (2R,3R)-1-ethyl-2-(5-methyl-2-fu…

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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) 1.55 5.2 -29.2 3 3 1 44 223.34 2 ↓
Lo Low (pH 4.5-6) 1.55 5.64 -99.34 4 3 2 45 224.348 2 ↓

Analogs

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Popular Name: (2R,3S)-2-(2-furyl)-1-propyl-azepan-3-amine (2R,3S)-2-(2-furyl)-1-propyl-aze…

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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) 1.83 5.41 -27.22 3 3 1 44 223.34 3 ↓
Lo Low (pH 4.5-6) 1.83 5.83 -105.22 4 3 2 45 224.348 3 ↓

Analogs

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Popular Name: (2R,3R)-2-(2-furyl)-1-propyl-azepan-3-amine (2R,3R)-2-(2-furyl)-1-propyl-aze…

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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) 1.83 5.09 -30.5 3 3 1 44 223.34 3 ↓
Lo Low (pH 4.5-6) 1.83 5.43 -105.87 4 3 2 45 224.348 3 ↓

Analogs

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Popular Name: (2R,3S)-2-(2-furyl)-1-isopropyl-azepan-3-amine (2R,3S)-2-(2-furyl)-1-isopropyl-…

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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) 1.63 4.83 -25.92 3 3 1 44 223.34 2 ↓
Lo Low (pH 4.5-6) 1.63 5.36 -101.74 4 3 2 45 224.348 2 ↓

Analogs

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Popular Name: (2R,3R)-2-(2-furyl)-1-isopropyl-azepan-3-amine (2R,3R)-2-(2-furyl)-1-isopropyl-…

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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) 1.63 4.74 -27.93 3 3 1 44 223.34 2 ↓
Lo Low (pH 4.5-6) 1.63 5.04 -98.37 4 3 2 45 224.348 2 ↓

Analogs

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Popular Name: (2S)-2-(3-bromo-2-furyl)azepane (2S)-2-(3-bromo-2-furyl)azepane

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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) 3.09 5.46 -34.83 2 2 1 30 245.14 1 ↓

Analogs

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Popular Name: (2R)-2-(3-bromo-2-furyl)azepane (2R)-2-(3-bromo-2-furyl)azepane

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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) 3.09 5.4 -35.09 2 2 1 30 245.14 1 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(5-nitro-2-furyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-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) 2.33 7.43 -115.13 3 6 2 80 269.345 4 ↓
Mid Mid (pH 6-8) 2.33 5.47 -52.23 2 6 1 79 268.337 4 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(5-nitro-2-furyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-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) 2.33 7.26 -108.05 3 6 2 80 269.345 4 ↓
Mid Mid (pH 6-8) 2.33 5.29 -44.27 2 6 1 79 268.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2S,3S)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3S)-2-(5-bromo-2-furyl)-1…

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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) 3.18 7.47 -99.87 3 3 2 34 303.244 3 ↓
Mid Mid (pH 6-8) 3.18 5.51 -41.77 2 3 1 33 302.236 3 ↓

Analogs

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Popular Name: 1-[(2S,3R)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-yl]-N-methyl-methanamine 1-[(2S,3R)-2-(5-bromo-2-furyl)-1…

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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) 3.18 7.32 -95.47 3 3 2 34 303.244 3 ↓
Mid Mid (pH 6-8) 3.18 5.35 -36.97 2 3 1 33 302.236 3 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3S)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3S)-1-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) 2.47 7.54 -99.94 3 3 2 34 238.375 3 ↓
Mid Mid (pH 6-8) 2.47 5.61 -39.7 2 3 1 33 237.367 3 ↓

Analogs

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Popular Name: N-methyl-1-[(2R,3S)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3S)-1-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) 2.47 7.31 -92.79 3 3 2 34 238.375 3 ↓
Mid Mid (pH 6-8) 2.47 5.31 -36.45 2 3 1 33 237.367 3 ↓

Analogs

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Popular Name: N-methyl-1-[(2S,3R)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine N-methyl-1-[(2S,3R)-1-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) 2.47 7.43 -92.27 3 3 2 34 238.375 3 ↓
Mid Mid (pH 6-8) 2.47 5.42 -36.32 2 3 1 33 237.367 3 ↓

Analogs

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Popular Name: N-methyl-1-[(2R,3R)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methanamine N-methyl-1-[(2R,3R)-1-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) 2.47 7.55 -99.97 3 3 2 34 238.375 3 ↓
Mid Mid (pH 6-8) 2.47 5.61 -39.64 2 3 1 33 237.367 3 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(5-nitro-2-furyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(5-nitro-…

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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) 2.35 8.29 -115.55 3 6 2 80 283.372 5 ↓
Mid Mid (pH 6-8) 2.35 6.33 -51.31 2 6 1 79 282.364 5 ↓

Analogs

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Popular Name: N-[[(2S,3R)-1-methyl-2-(5-nitro-2-furyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(5-nitro-…

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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) 2.35 8.12 -108.21 3 6 2 80 283.372 5 ↓
Mid Mid (pH 6-8) 2.35 6.14 -43.26 2 6 1 79 282.364 5 ↓

Analogs

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Popular Name: N-[[(2S,3S)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-2-(5-bromo-2-furyl)-…

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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) 3.20 8.33 -100.04 3 3 2 34 317.271 4 ↓
Mid Mid (pH 6-8) 3.20 6.36 -40.6 2 3 1 33 316.263 4 ↓

Analogs

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Popular Name: N-[[(2S,3R)-2-(5-bromo-2-furyl)-1-methyl-azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-2-(5-bromo-2-furyl)-…

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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) 3.20 8.17 -95.4 3 3 2 34 317.271 4 ↓
Mid Mid (pH 6-8) 3.20 6.2 -35.78 2 3 1 33 316.263 4 ↓

Analogs

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Popular Name: N-[[(2S,3S)-2-(2-furyl)-1-methyl-azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-2-(2-furyl)-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) 2.27 7.61 -94.68 3 3 2 34 238.375 4 ↓
Mid Mid (pH 6-8) 2.27 5.64 -38.08 2 3 1 33 237.367 4 ↓

Analogs

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Popular Name: N-[[(2S,3R)-2-(2-furyl)-1-methyl-azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-2-(2-furyl)-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) 2.27 7.45 -92.24 3 3 2 34 238.375 4 ↓
Mid Mid (pH 6-8) 2.27 5.47 -35.07 2 3 1 33 237.367 4 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3S)-1-methyl-2-(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) 2.49 8.43 -94.99 3 3 2 34 252.402 4 ↓
Mid Mid (pH 6-8) 2.49 6.46 -38.25 2 3 1 33 251.394 4 ↓

Analogs

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Popular Name: N-[[(2S,3R)-1-methyl-2-(5-methyl-2-furyl)azepan-3-yl]methyl]ethanamine N-[[(2S,3R)-1-methyl-2-(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) 2.49 8.27 -92.05 3 3 2 34 252.402 4 ↓
Mid Mid (pH 6-8) 2.49 6.29 -34.88 2 3 1 33 251.394 4 ↓

Analogs

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Popular Name: N-[[(2S,3S)-1-methyl-2-(5-nitro-2-furyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3S)-1-methyl-2-(5-nitro-…

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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) 2.86 9.04 -117.51 3 6 2 80 297.399 6 ↓
Mid Mid (pH 6-8) 2.86 7.07 -52.34 2 6 1 79 296.391 6 ↓

Analogs

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Popular Name: N-[[(2S,3R)-1-methyl-2-(5-nitro-2-furyl)azepan-3-yl]methyl]propan-1-amine N-[[(2S,3R)-1-methyl-2-(5-nitro-…

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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) 2.86 8.87 -110.05 3 6 2 80 297.399 6 ↓
Mid Mid (pH 6-8) 2.86 6.89 -44.21 2 6 1 79 296.391 6 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 460971 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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