UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(1S)-2-amino-1-(azepan-1-yl)ethyl]-2-chloro-6-ethoxy-phenol 4-[(1S)-2-amino-1-(azepan-1-yl)e…

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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) 2.69 4.55 -47.38 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.69 4.57 -81.9 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.69 5.97 -52.45 3 4 0 63 312.841 5 ↓

Analogs

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Popular Name: 4-[(1R)-2-amino-1-(azepan-1-yl)ethyl]-2-chloro-6-ethoxy-phenol 4-[(1R)-2-amino-1-(azepan-1-yl)e…

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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) 2.69 4.04 -57.22 4 4 1 60 313.849 5 ↓
Hi High (pH 8-9.5) 2.69 4.07 -70.19 3 4 0 63 312.841 5 ↓
Hi High (pH 8-9.5) 2.69 5.67 -53.82 3 4 0 63 312.841 5 ↓

Analogs

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Popular Name: 1-[(2,3-difluorophenyl)methyl]azepane 1-[(2,3-difluorophenyl)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) 3.39 8.99 -36.37 1 1 1 4 226.29 2 ↓
Hi High (pH 8-9.5) 3.39 6.92 -5.63 0 1 0 3 225.282 2 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(4-propoxyphenyl)acetic (2S)-2-(azepan-1-yl)-2-(4-propox…

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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 10.44 -26.81 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(4-propoxyphenyl)acetic (2R)-2-(azepan-1-yl)-2-(4-propox…

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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 10.5 -27.89 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(4-propoxyphenyl)acetonitrile (2S)-2-(azepan-1-yl)-2-(4-propox…

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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) 4.06 8.38 -6.01 0 3 0 36 272.392 5 ↓
Lo Low (pH 4.5-6) 4.06 10.14 -40.3 1 3 1 37 273.4 5 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(4-propoxyphenyl)acetonitrile (2R)-2-(azepan-1-yl)-2-(4-propox…

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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) 4.06 8.42 -5.61 0 3 0 36 272.392 5 ↓
Lo Low (pH 4.5-6) 4.06 10.05 -40.52 1 3 1 37 273.4 5 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(3-propoxyphenyl)acetic (2S)-2-(azepan-1-yl)-2-(3-propox…

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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) 3.50 10.49 -28.38 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(3-propoxyphenyl)acetic (2R)-2-(azepan-1-yl)-2-(3-propox…

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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) 3.50 10.42 -28.06 1 4 0 54 291.391 6 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-2-(3-propoxyphenyl)acetonitrile (2S)-2-(azepan-1-yl)-2-(3-propox…

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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) 4.03 8.33 -6.34 0 3 0 36 272.392 5 ↓
Lo Low (pH 4.5-6) 4.03 10.03 -38.63 1 3 1 37 273.4 5 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-2-(3-propoxyphenyl)acetonitrile (2R)-2-(azepan-1-yl)-2-(3-propox…

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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) 4.03 8.41 -4.95 0 3 0 36 272.392 5 ↓
Lo Low (pH 4.5-6) 4.03 10.04 -38.77 1 3 1 37 273.4 5 ↓

Analogs

36785534
36785534
36789184
36789184
37083458
37083458
37083459
37083459
37095165
37095165

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Popular Name: 2-(azepan-1-ylmethyl)benzamidine 2-(azepan-1-ylmethyl)benzamidine

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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 7.13 -99.15 5 3 2 56 233.359 3 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-N'-hydroxy-benzamidine 3-(azepan-1-ylmethyl)-N'-hydroxy…

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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) 1.44 5.71 -39.44 4 4 1 63 248.35 3 ↓

Analogs

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Popular Name: 3-(azepan-1-ylmethyl)-4-fluoro-benzonitrile 3-(azepan-1-ylmethyl)-4-fluoro-b…

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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 9.25 -39.74 1 2 1 28 233.31 2 ↓

Analogs

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Popular Name: 5-(azepan-1-ylmethyl)-2-methoxy-aniline 5-(azepan-1-ylmethyl)-2-methoxy-…

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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) 2.62 6.15 -35.08 3 3 1 40 235.351 3 ↓

Analogs

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Popular Name: 2-[4-(azepan-1-ylmethyl)phenyl]acetic 2-[4-(azepan-1-ylmethyl)phenyl]a…

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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) 2.58 0.99 -66.96 1 3 0 45 247.338 4 ↓

Analogs

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Popular Name: (2R)-2-(azepan-1-yl)-N-(methylcarbamoyl)-2-phenyl-acetamide (2R)-2-(azepan-1-yl)-N-(methylca…

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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) 2.09 5.47 -17.87 2 5 0 61 289.379 3 ↓

Analogs

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Popular Name: (2S)-2-(azepan-1-yl)-N-(methylcarbamoyl)-2-phenyl-acetamide (2S)-2-(azepan-1-yl)-N-(methylca…

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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) 2.09 5.51 -16.97 2 5 0 61 289.379 3 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]propane-1-sulfonamide N-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 2.94 7.29 -47.21 2 4 1 51 325.498 7 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]ethanesulfonamide N-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 2.44 6.49 -47.34 2 4 1 51 311.471 6 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]methanesulfonamide N-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 2.06 5.61 -47.44 2 4 1 51 297.444 5 ↓

Analogs

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Popular Name: 1-[[3-[(dimethylsulfamoylamino)methyl]phenyl]methyl]azepane 1-[[3-[(dimethylsulfamoylamino)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) 2.07 6.04 -45.55 2 5 1 54 326.486 6 ↓
Hi High (pH 8-9.5) 2.07 5.64 -56.16 1 5 0 56 325.478 6 ↓

Analogs

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Popular Name: 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-(2,2,2-trifluoroethyl)urea 1-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 3.27 7.76 -41.85 3 4 1 46 344.401 6 ↓

Analogs

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Popular Name: 3-acetamido-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propanamide 3-acetamido-N-[[4-(azepan-1-ylme…

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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) 1.45 6.96 -53.43 3 5 1 63 332.468 7 ↓

Analogs

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Popular Name: 1-[3-(azepan-1-ylmethyl)phenyl]-N-methyl-methanamine 1-[3-(azepan-1-ylmethyl)phenyl]-…

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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) 2.69 8.71 -92.76 3 2 2 21 234.387 4 ↓
Hi High (pH 8-9.5) 2.69 7.26 -32.77 2 2 1 16 233.379 4 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]ethanamine N-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 3.06 9.57 -92.48 3 2 2 21 248.414 5 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]propan-1-amine N-[[3-(azepan-1-ylmethyl)phenyl]…

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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 10.32 -94.14 3 2 2 21 262.441 6 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine N-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 3.36 10.1 -92.03 3 2 2 21 262.441 5 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-2-amine N-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 3.87 10.53 -90.77 3 2 2 21 276.468 5 ↓

Analogs

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Popular Name: N-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-1-amine N-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 3.81 11.01 -94.91 3 2 2 21 276.468 6 ↓

Analogs

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Popular Name: 1-[4-(azepan-1-ylmethyl)phenyl]-N-methyl-methanamine 1-[4-(azepan-1-ylmethyl)phenyl]-…

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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 8.72 -85.67 3 2 2 21 234.387 4 ↓
Hi High (pH 8-9.5) 2.71 7.27 -33.98 2 2 1 16 233.379 4 ↓

Analogs

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Popular Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]ethanamine N-[[4-(azepan-1-ylmethyl)phenyl]…

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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 9.58 -85.35 3 2 2 21 248.414 5 ↓

Analogs

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Popular Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-1-amine N-[[4-(azepan-1-ylmethyl)phenyl]…

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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) 3.59 10.33 -86.86 3 2 2 21 262.441 6 ↓

Analogs

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Popular Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine N-[[4-(azepan-1-ylmethyl)phenyl]…

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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) 3.39 10.11 -84.63 3 2 2 21 262.441 5 ↓

Analogs

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Popular Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-2-amine N-[[4-(azepan-1-ylmethyl)phenyl]…

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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 10.54 -83.79 3 2 2 21 276.468 5 ↓

Analogs

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Popular Name: N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-1-amine N-[[4-(azepan-1-ylmethyl)phenyl]…

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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) 3.84 11.02 -87.33 3 2 2 21 276.468 6 ↓

Analogs

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Popular Name: 1-[2-(azepan-1-ylmethyl)phenyl]-N-methyl-methanamine 1-[2-(azepan-1-ylmethyl)phenyl]-…

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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) 2.66 8.76 -105.16 3 2 2 21 234.387 4 ↓
Hi High (pH 8-9.5) 2.66 7.5 -29.42 2 2 1 16 233.379 4 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-ylmethyl)phenyl]methyl]ethanamine N-[[2-(azepan-1-ylmethyl)phenyl]…

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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) 3.04 9.63 -105.14 3 2 2 21 248.414 5 ↓
Hi High (pH 8-9.5) 3.04 8.43 -29.54 2 2 1 16 247.406 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-ylmethyl)phenyl]methyl]propan-1-amine N-[[2-(azepan-1-ylmethyl)phenyl]…

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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) 3.54 10.24 -107.79 3 2 2 21 262.441 6 ↓
Hi High (pH 8-9.5) 3.54 10.07 -28.08 2 2 1 16 261.433 6 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine N-[[2-(azepan-1-ylmethyl)phenyl]…

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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) 3.34 10.01 -105.46 3 2 2 21 262.441 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-2-amine N-[[2-(azepan-1-ylmethyl)phenyl]…

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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 10.57 -101.53 3 2 2 21 276.468 5 ↓

Analogs

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Popular Name: N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-propan-1-amine N-[[2-(azepan-1-ylmethyl)phenyl]…

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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) 3.79 10.93 -108.11 3 2 2 21 276.468 6 ↓

Analogs

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Popular Name: N-[[4-[[(4S)-4-methylazepan-1-yl]methyl]phenyl]methyl]propan-1-amine N-[[4-[[(4S)-4-methylazepan-1-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) 3.60 10.91 -86.35 3 2 2 21 276.468 6 ↓
Hi High (pH 8-9.5) 3.60 9.55 -33.87 2 2 1 16 275.46 6 ↓

Analogs

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Popular Name: N-[[4-[[(4R)-4-methylazepan-1-yl]methyl]phenyl]methyl]propan-1-amine N-[[4-[[(4R)-4-methylazepan-1-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) 3.60 10.91 -87.95 3 2 2 21 276.468 6 ↓
Hi High (pH 8-9.5) 3.60 9.55 -34.49 2 2 1 16 275.46 6 ↓

Analogs

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Popular Name: 1-[[4-(azepan-1-ylmethyl)phenyl]methyl]-3-[(2-ethoxyacetyl)amino]urea 1-[[4-(azepan-1-ylmethyl)phenyl]…

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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) 1.80 7.33 -54.86 4 7 1 84 363.482 8 ↓

Analogs

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Popular Name: 1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-3-[(2-ethoxyacetyl)amino]urea 1-[[3-(azepan-1-ylmethyl)phenyl]…

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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) 1.78 7.32 -54.63 4 7 1 84 363.482 8 ↓

Analogs

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Popular Name: 4-(azepan-1-ylmethyl)-2-fluoro-aniline 4-(azepan-1-ylmethyl)-2-fluoro-a…

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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 6.77 -36.09 3 2 1 30 223.315 2 ↓

Analogs

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Popular Name: (3R)-3-(azepan-1-yl)-3-phenyl-propan-1-amine (3R)-3-(azepan-1-yl)-3-phenyl-pr…

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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) 2.41 6.29 -43.61 3 2 1 31 233.379 4 ↓

Analogs

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Popular Name: (3S)-3-(azepan-1-yl)-3-phenyl-propan-1-amine (3S)-3-(azepan-1-yl)-3-phenyl-pr…

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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) 2.41 5.49 -47.38 3 2 1 31 233.379 4 ↓

Analogs

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Popular Name: (3R)-3-(azepan-1-yl)-3-phenyl-propanenitrile (3R)-3-(azepan-1-yl)-3-phenyl-pr…

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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) 2.80 9.32 -37.26 1 2 1 28 229.347 3 ↓
Mid Mid (pH 6-8) 2.80 7.31 -5.48 0 2 0 27 228.339 3 ↓

Parameters Provided:

ring.id = 12105
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 = 12105 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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