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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (2S)-1-methyl-2-phenyl-1,4-diazepane (2S)-1-methyl-2-phenyl-1,4-diaze…

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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 4.25 -38.47 2 2 1 20 191.298 1 ↓
Hi High (pH 8-9.5) 1.49 3 -2.12 1 2 0 15 190.29 1 ↓
Hi High (pH 8-9.5) 1.49 4.91 -30.01 2 2 1 16 191.298 1 ↓

Analogs

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Popular Name: (2R)-1-methyl-2-phenyl-1,4-diazepane (2R)-1-methyl-2-phenyl-1,4-diaze…

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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 4.25 -38.46 2 2 1 20 191.298 1 ↓
Hi High (pH 8-9.5) 1.49 4.85 -31.21 2 2 1 16 191.298 1 ↓
Hi High (pH 8-9.5) 1.49 2.92 -1.71 1 2 0 15 190.29 1 ↓

Analogs

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Popular Name: 1-methyl-3-phenyl-1,4-diazepane dihydrochloride 1-methyl-3-phenyl-1,4-diazepane …

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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) 1.84 5.76 -35.94 2 2 1 16 191.298 1 ↓
Hi High (pH 8-9.5) 1.84 3.68 -2.16 1 2 0 15 190.29 1 ↓

Analogs

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Popular Name: 1-methyl-3-phenyl-1,4-diazepane dihydrochloride 1-methyl-3-phenyl-1,4-diazepane …

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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) 1.84 5.54 -31.65 2 2 1 16 191.298 1 ↓
Hi High (pH 8-9.5) 1.84 3.34 -1.8 1 2 0 15 190.29 1 ↓

Analogs

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Popular Name: (3R)-1-ethyl-3-phenyl-1,4-diazepane (3R)-1-ethyl-3-phenyl-1,4-diazepane

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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) 2.22 6.41 -34.83 2 2 1 16 205.325 2 ↓
Hi High (pH 8-9.5) 2.22 4.44 -1.92 1 2 0 15 204.317 2 ↓

Analogs

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Popular Name: (3S)-1-ethyl-3-phenyl-1,4-diazepane (3S)-1-ethyl-3-phenyl-1,4-diazepane

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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) 2.22 6.22 -30.37 2 2 1 16 205.325 2 ↓
Hi High (pH 8-9.5) 2.22 4.14 -1.65 1 2 0 15 204.317 2 ↓

Analogs

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Popular Name: (3R)-3-phenyl-1-propyl-1,4-diazepane (3R)-3-phenyl-1-propyl-1,4-diaze…

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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) 2.72 7.16 -35.38 2 2 1 16 219.352 3 ↓
Hi High (pH 8-9.5) 2.72 5.19 -1.8 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: (3S)-3-phenyl-1-propyl-1,4-diazepane (3S)-3-phenyl-1-propyl-1,4-diaze…

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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) 2.72 6.98 -30.88 2 2 1 16 219.352 3 ↓
Hi High (pH 8-9.5) 2.72 4.88 -1.45 1 2 0 15 218.344 3 ↓

Analogs

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Popular Name: (3R)-1-isopropyl-3-phenyl-1,4-diazepane (3R)-1-isopropyl-3-phenyl-1,4-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) 2.52 6.92 -32.97 2 2 1 16 219.352 2 ↓
Hi High (pH 8-9.5) 2.52 4.92 -1.72 1 2 0 15 218.344 2 ↓

Analogs

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Popular Name: (3S)-1-isopropyl-3-phenyl-1,4-diazepane (3S)-1-isopropyl-3-phenyl-1,4-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) 2.52 6.74 -28.75 2 2 1 16 219.352 2 ↓
Hi High (pH 8-9.5) 2.52 4.53 -1.44 1 2 0 15 218.344 2 ↓

Analogs

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Popular Name: (3R)-1-isobutyl-3-phenyl-1,4-diazepane (3R)-1-isobutyl-3-phenyl-1,4-dia…

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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) 2.96 7.85 -34.63 2 2 1 16 233.379 3 ↓

Analogs

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Popular Name: (3S)-1-isobutyl-3-phenyl-1,4-diazepane (3S)-1-isobutyl-3-phenyl-1,4-dia…

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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) 2.96 7.66 -30.41 2 2 1 16 233.379 3 ↓

Analogs

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Popular Name: (3R)-1-butyl-3-phenyl-1,4-diazepane (3R)-1-butyl-3-phenyl-1,4-diazepane

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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) 3.28 7.94 -36.2 2 2 1 16 233.379 4 ↓
Hi High (pH 8-9.5) 3.28 5.98 -1.73 1 2 0 15 232.371 4 ↓

Analogs

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Popular Name: (3S)-1-butyl-3-phenyl-1,4-diazepane (3S)-1-butyl-3-phenyl-1,4-diazepane

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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) 3.28 7.75 -31.53 2 2 1 16 233.379 4 ↓
Hi High (pH 8-9.5) 3.28 5.66 -1.44 1 2 0 15 232.371 4 ↓

Analogs

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Popular Name: (3R)-1-[(1R)-1-methylpropyl]-3-phenyl-1,4-diazepane (3R)-1-[(1R)-1-methylpropyl]-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.33 -32.72 2 2 1 16 233.379 3 ↓
Hi High (pH 8-9.5) 3.05 5.81 -1.2 1 2 0 15 232.371 3 ↓

Analogs

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Popular Name: (3R)-1-[(1S)-1-methylpropyl]-3-phenyl-1,4-diazepane (3R)-1-[(1S)-1-methylpropyl]-3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.05 7.54 -33.01 2 2 1 16 233.379 3 ↓
Hi High (pH 8-9.5) 3.05 6 -1.53 1 2 0 15 232.371 3 ↓

Analogs

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Popular Name: (3R)-1-(2-methoxyethyl)-3-phenyl-1,4-diazepane (3R)-1-(2-methoxyethyl)-3-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) 1.83 5.58 -34.35 2 3 1 26 235.351 4 ↓
Hi High (pH 8-9.5) 1.83 4.62 -36.75 2 3 1 29 235.351 4 ↓
Hi High (pH 8-9.5) 1.83 3.63 -3.42 1 3 0 24 234.343 4 ↓

Analogs

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Popular Name: (3S)-1-(2-methoxyethyl)-3-phenyl-1,4-diazepane (3S)-1-(2-methoxyethyl)-3-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) 1.83 5.38 -30.15 2 3 1 26 235.351 4 ↓
Hi High (pH 8-9.5) 1.83 4.36 -35.06 2 3 1 29 235.351 4 ↓
Hi High (pH 8-9.5) 1.83 3.23 -3.02 1 3 0 24 234.343 4 ↓

Analogs

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Popular Name: (3R)-1-pentyl-3-phenyl-1,4-diazepane (3R)-1-pentyl-3-phenyl-1,4-diaze…

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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 8.72 -36.6 2 2 1 16 247.406 5 ↓
Hi High (pH 8-9.5) 3.79 6.76 -1.68 1 2 0 15 246.398 5 ↓

Analogs

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Popular Name: (3S)-1-pentyl-3-phenyl-1,4-diazepane (3S)-1-pentyl-3-phenyl-1,4-diaze…

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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 8.53 -32.02 2 2 1 16 247.406 5 ↓
Hi High (pH 8-9.5) 3.79 6.45 -1.35 1 2 0 15 246.398 5 ↓

Analogs

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Popular Name: (3R)-3-phenyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (3R)-3-phenyl-1-(2,2,2-trifluoro…

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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) 2.77 5.99 -40.02 2 2 1 20 259.295 3 ↓
Mid Mid (pH 6-8) 2.77 4.98 -2.76 1 2 0 15 258.287 3 ↓

Analogs

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Popular Name: (3S)-3-phenyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane (3S)-3-phenyl-1-(2,2,2-trifluoro…

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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) 2.77 5.77 -39.87 2 2 1 20 259.295 3 ↓
Mid Mid (pH 6-8) 2.77 4.45 -4.16 1 2 0 15 258.287 3 ↓

Analogs

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Popular Name: (3R)-1-hexyl-3-phenyl-1,4-diazepane (3R)-1-hexyl-3-phenyl-1,4-diazepane

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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) 4.29 9.5 -36.76 2 2 1 16 261.433 6 ↓
Hi High (pH 8-9.5) 4.29 7.54 -1.68 1 2 0 15 260.425 6 ↓

Analogs

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Popular Name: (3S)-1-hexyl-3-phenyl-1,4-diazepane (3S)-1-hexyl-3-phenyl-1,4-diazepane

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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) 4.29 9.31 -32.13 2 2 1 16 261.433 6 ↓
Hi High (pH 8-9.5) 4.29 7.23 -1.34 1 2 0 15 260.425 6 ↓

Analogs

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Popular Name: N,N-dimethyl-3-[(3R)-3-phenyl-1,4-diazepan-1-yl]propan-1-amine N,N-dimethyl-3-[(3R)-3-phenyl-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) 2.14 7.53 -84.88 3 3 2 24 263.429 5 ↓
Hi High (pH 8-9.5) 2.14 6.51 -35.68 2 3 1 20 262.421 5 ↓
Lo Low (pH 4.5-6) 2.14 8.47 -102.25 3 3 2 21 263.429 5 ↓

Analogs

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Popular Name: N,N-dimethyl-3-[(3S)-3-phenyl-1,4-diazepan-1-yl]propan-1-amine N,N-dimethyl-3-[(3S)-3-phenyl-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) 2.14 7.34 -84.74 3 3 2 24 263.429 5 ↓
Hi High (pH 8-9.5) 2.14 6.2 -34.37 2 3 1 20 262.421 5 ↓
Lo Low (pH 4.5-6) 2.14 8.28 -98.04 3 3 2 21 263.429 5 ↓

Analogs

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Popular Name: (3R)-1-(2-isopropoxyethyl)-3-phenyl-1,4-diazepane (3R)-1-(2-isopropoxyethyl)-3-phe…

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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) 2.56 7.3 -34.33 2 3 1 26 263.405 5 ↓
Hi High (pH 8-9.5) 2.56 5.36 -3.11 1 3 0 24 262.397 5 ↓

Analogs

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Popular Name: (3S)-1-(2-isopropoxyethyl)-3-phenyl-1,4-diazepane (3S)-1-(2-isopropoxyethyl)-3-phe…

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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) 2.56 7.1 -30.25 2 3 1 26 263.405 5 ↓
Hi High (pH 8-9.5) 2.56 4.97 -2.71 1 3 0 24 262.397 5 ↓

Parameters Provided:

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filter.purchasability = annotated
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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 = 28840 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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