UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitro-aniline N-[2-(azepan-1-yl)ethyl]-4-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) 3.57 9.17 -48.66 2 5 1 62 278.376 5 ↓
Hi High (pH 8-9.5) 3.57 7.32 -6.19 1 5 0 61 277.368 5 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-4-methyl-benzene-1,3-diamine N1-[2-(azepan-1-yl)ethyl]-4-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) 3.10 6.47 -37.6 4 3 1 42 248.394 4 ↓
Hi High (pH 8-9.5) 3.10 4.64 -3.11 3 3 0 41 247.386 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-4-nitro-benzene-1,2-diamine N1-[2-(azepan-1-yl)ethyl]-4-nitr…

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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 6.72 -50.76 4 6 1 88 279.364 5 ↓
Hi High (pH 8-9.5) 2.61 4.64 -7.66 3 6 0 87 278.356 5 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)ethylamino]-5-chloro-benzonitrile 2-[2-(azepan-1-yl)ethylamino]-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) 3.60 8.77 -42.66 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.60 6.68 -4.06 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)ethylamino]-6-chloro-benzonitrile 2-[2-(azepan-1-yl)ethylamino]-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) 3.58 8.64 -45.62 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.58 6.81 -5.75 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: N-[(2S)-2-(azepan-1-yl)propyl]aniline N-[(2S)-2-(azepan-1-yl)propyl]an…

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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 8.43 -34.26 2 2 1 16 233.379 4 ↓
Hi High (pH 8-9.5) 3.57 6.76 -1.61 1 2 0 15 232.371 4 ↓

Analogs

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Popular Name: N-[(2R)-2-(azepan-1-yl)propyl]aniline N-[(2R)-2-(azepan-1-yl)propyl]an…

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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 8.39 -34.19 2 2 1 16 233.379 4 ↓
Hi High (pH 8-9.5) 3.57 6.75 -1.44 1 2 0 15 232.371 4 ↓

Analogs

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Popular Name: 2-[2-(azepan-1-yl)ethylamino]-4-chloro-benzonitrile 2-[2-(azepan-1-yl)ethylamino]-4-…

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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 8.74 -41.21 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.60 6.91 -3.52 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 4-[2-(azepan-1-yl)ethylamino]-3-chloro-benzonitrile 4-[2-(azepan-1-yl)ethylamino]-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) 3.60 8.85 -45.13 2 3 1 40 278.807 4 ↓
Hi High (pH 8-9.5) 3.60 6.76 -4.69 1 3 0 39 277.799 4 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, N-[4-(hexyloxy)phenyl]hexahydro- 1H-azepine-1-ethanamine, N-[4-(h…

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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) 5.74 11.21 -38.2 2 3 1 26 319.513 10 ↓
Hi High (pH 8-9.5) 5.74 9.11 -3.16 1 3 0 24 318.505 10 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, N-(4-butoxyphenyl)hexahydro- 1H-azepine-1-ethanamine, N-(4-bu…

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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) 4.73 9.64 -38.26 2 3 1 26 291.459 8 ↓
Hi High (pH 8-9.5) 4.73 7.55 -3.28 1 3 0 24 290.451 8 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, hexahydro-N-[4-(2-methylpropoxy)phenyl]- 1H-azepine-1-ethanamine, hexahyd…

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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) 4.42 9.55 -38.01 2 3 1 26 291.459 7 ↓
Hi High (pH 8-9.5) 4.42 7.46 -3.17 1 3 0 24 290.451 7 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, hexahydro-N-(4-propoxyphenyl)- 1H-azepine-1-ethanamine, hexahyd…

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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) 4.17 8.86 -38.32 2 3 1 26 277.432 7 ↓
Hi High (pH 8-9.5) 4.17 6.76 -3.33 1 3 0 24 276.424 7 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, hexahydro-N-[4-(3-methylbutoxy)phenyl]- 1H-azepine-1-ethanamine, hexahyd…

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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) 4.95 10.17 -38.15 2 3 1 26 305.486 8 ↓
Hi High (pH 8-9.5) 4.95 8.07 -3.17 1 3 0 24 304.478 8 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, hexahydro-N-[3-(2-methylpropoxy)phenyl]- 1H-azepine-1-ethanamine, hexahyd…

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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) 4.39 9.54 -39.21 2 3 1 26 291.459 7 ↓
Hi High (pH 8-9.5) 4.39 7.7 -3.12 1 3 0 24 290.451 7 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, N-[3-(hexyloxy)phenyl]hexahydro- 1H-azepine-1-ethanamine, N-[3-(h…

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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) 5.72 11.18 -39.45 2 3 1 26 319.513 10 ↓
Hi High (pH 8-9.5) 5.72 9.35 -3.19 1 3 0 24 318.505 10 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, N-(3-butoxyphenyl)hexahydro- 1H-azepine-1-ethanamine, N-(3-bu…

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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) 4.71 9.62 -39.44 2 3 1 26 291.459 8 ↓
Hi High (pH 8-9.5) 4.71 7.79 -3.22 1 3 0 24 290.451 8 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, hexahydro-N-(3-propoxyphenyl)- 1H-azepine-1-ethanamine, hexahyd…

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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) 4.15 8.84 -39.49 2 3 1 26 277.432 7 ↓
Hi High (pH 8-9.5) 4.15 7.01 -3.26 1 3 0 24 276.424 7 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, hexahydro-N-[3-(3-methylbutoxy)phenyl]- 1H-azepine-1-ethanamine, hexahyd…

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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) 4.92 10.14 -39.37 2 3 1 26 305.486 8 ↓
Hi High (pH 8-9.5) 4.92 8.31 -3.09 1 3 0 24 304.478 8 ↓

Analogs

43461397
43461397

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Popular Name: 1H-azepine-1-ethanamine, N-(3-ethoxyphenyl)hexahydro- 1H-azepine-1-ethanamine, N-(3-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) 3.65 8.04 -39.65 2 3 1 26 263.405 6 ↓
Hi High (pH 8-9.5) 3.65 6.21 -3.47 1 3 0 24 262.397 6 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, N-(2-butoxyphenyl)hexahydro- 1H-azepine-1-ethanamine, N-(2-bu…

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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) 4.68 9.77 -35.44 2 3 1 26 291.459 8 ↓
Hi High (pH 8-9.5) 4.68 7.67 -2.63 1 3 0 24 290.451 8 ↓

Analogs

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Popular Name: 1H-azepine-1-ethanamine, hexahydro-N-[3-(1-methylethoxy)phenyl]- 1H-azepine-1-ethanamine, hexahyd…

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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) 4.01 8.67 -39.37 2 3 1 26 277.432 6 ↓
Hi High (pH 8-9.5) 4.01 6.82 -3.5 1 3 0 24 276.424 6 ↓

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-3-methyl-4-nitro-aniline N-[2-(azepan-1-yl)ethyl]-3-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) 3.57 9.17 -51.11 2 5 1 62 278.376 5 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]benzene-1,4-diamine N1-[2-(azepan-1-yl)ethyl]benzene…

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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) 2.31 5.72 -35.87 4 3 1 42 234.367 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-4-chloro-benzene-1,2-diamine N1-[2-(azepan-1-yl)ethyl]-4-chlo…

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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) 3.33 6.53 -39.71 4 3 1 42 268.812 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-4-bromo-benzene-1,2-diamine N1-[2-(azepan-1-yl)ethyl]-4-brom…

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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) 3.46 6.63 -39.84 4 3 1 42 313.263 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-4-fluoro-benzene-1,2-diamine N1-[2-(azepan-1-yl)ethyl]-4-fluo…

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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) 2.81 6.07 -40.94 4 3 1 42 252.357 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-2-fluoro-benzene-1,4-diamine N1-[2-(azepan-1-yl)ethyl]-2-fluo…

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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 5.81 -36.92 4 3 1 42 252.357 4 ↓

Analogs

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Popular Name: 3-amino-4-[2-(azepan-1-yl)ethylamino]benzenesulfonamide 3-amino-4-[2-(azepan-1-yl)ethyla…

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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) 1.34 0.97 -48.97 6 6 1 103 313.447 5 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-2-methyl-benzene-1,4-diamine N1-[2-(azepan-1-yl)ethyl]-2-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) 2.69 6.48 -37.65 4 3 1 42 248.394 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-4-methyl-benzene-1,2-diamine N1-[2-(azepan-1-yl)ethyl]-4-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) 3.10 6.67 -36.89 4 3 1 42 248.394 4 ↓

Analogs

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Popular Name: N4-[2-(azepan-1-yl)ethyl]-2-methyl-benzene-1,4-diamine N4-[2-(azepan-1-yl)ethyl]-2-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) 3.10 6.46 -37.04 4 3 1 42 248.394 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-4-methylsulfonyl-benzene-1,2-diamine N1-[2-(azepan-1-yl)ethyl]-4-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) 1.52 3.55 -48.66 4 5 1 77 312.459 5 ↓

Analogs

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Popular Name: 3-amino-4-[2-(azepan-1-yl)ethylamino]benzamide 3-amino-4-[2-(azepan-1-yl)ethyla…

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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) 1.47 2.81 -48.44 6 5 1 86 277.392 5 ↓

Analogs

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Popular Name: 3-amino-4-[2-(azepan-1-yl)ethylamino]benzonitrile 3-amino-4-[2-(azepan-1-yl)ethyla…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.40 6.42 -45.51 4 4 1 66 259.377 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-3-fluoro-benzene-1,2-diamine N1-[2-(azepan-1-yl)ethyl]-3-fluo…

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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) 2.79 6.07 -41.81 4 3 1 42 252.357 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-5-fluoro-benzene-1,3-diamine N1-[2-(azepan-1-yl)ethyl]-5-fluo…

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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 5.79 -38.68 4 3 1 42 252.357 4 ↓

Analogs

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Popular Name: 3-amino-5-[2-(azepan-1-yl)ethylamino]benzenesulfonamide 3-amino-5-[2-(azepan-1-yl)ethyla…

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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) 0.94 0.69 -47.51 6 6 1 103 313.447 5 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-2,6-difluoro-benzene-1,4-diamine N1-[2-(azepan-1-yl)ethyl]-2,6-di…

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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) 2.50 5.78 -33.02 4 3 1 42 270.347 4 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine N1-[2-(azepan-1-yl)ethyl]-2-(tri…

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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) 3.14 6.91 -38.85 4 3 1 42 302.364 5 ↓

Analogs

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Popular Name: N1-[2-(azepan-1-yl)ethyl]benzene-1,3-diamine N1-[2-(azepan-1-yl)ethyl]benzene…

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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) 2.29 5.69 -37.87 4 3 1 42 234.367 4 ↓

Analogs

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Popular Name: N2-[2-(azepan-1-yl)ethyl]-3-chloro-benzene-1,2-diamine N2-[2-(azepan-1-yl)ethyl]-3-chlo…

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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) 3.30 6.22 -34.73 4 3 1 42 268.812 4 ↓

Analogs

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Popular Name: N4-[2-(azepan-1-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine N4-[2-(azepan-1-yl)ethyl]-2-(tri…

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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) 3.55 6.85 -41.05 4 3 1 42 302.364 5 ↓

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-2-methylsulfonyl-aniline N-[2-(azepan-1-yl)ethyl]-2-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) 2.50 5.84 -47.91 2 4 1 51 297.444 5 ↓

Analogs

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Popular Name: 4-[2-(azepan-1-yl)ethylamino]benzenesulfonamide 4-[2-(azepan-1-yl)ethylamino]ben…

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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) 1.93 2.8 -48.38 4 5 1 77 298.432 5 ↓

Analogs

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Popular Name: 4-[2-(azepan-1-yl)ethylamino]-N-methyl-benzenesulfonamide 4-[2-(azepan-1-yl)ethylamino]-N-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.31 4.02 -47.69 3 5 1 63 312.459 6 ↓

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-4-ethylsulfonyl-aniline N-[2-(azepan-1-yl)ethyl]-4-ethyl…

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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) 2.48 6.27 -47.91 2 4 1 51 311.471 6 ↓

Analogs

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Popular Name: N-[2-(azepan-1-yl)ethyl]-2-ethylsulfonyl-aniline N-[2-(azepan-1-yl)ethyl]-2-ethyl…

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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) 2.88 6.71 -49.71 2 4 1 51 311.471 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(azepan-1-yl)ethylamino]benzenesulfonamide 2-[2-(azepan-1-yl)ethylamino]ben…

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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) 1.88 3.18 -45.85 4 5 1 77 298.432 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(azepan-1-yl)ethylamino]-N-methyl-benzenesulfonamide 2-[2-(azepan-1-yl)ethylamino]-N-…

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Activity (Go SEA)

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 4.4 -47.29 3 5 1 63 312.459 6 ↓

Parameters Provided:

ring.id = 5661
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 = 5661 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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