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

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-propan-2-amine (2S)-1-(4-methyl-1,4-diazepan-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) 1.94 3.91 -40.8 3 3 1 34 248.394 3 ↓
Hi High (pH 8-9.5) 1.94 4.39 -2.38 2 3 0 32 247.386 3 ↓
Mid Mid (pH 6-8) 1.94 5.76 -93.45 4 3 2 35 249.402 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-propan-2-amine (2R)-1-(4-methyl-1,4-diazepan-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) 1.94 2.9 -40.92 3 3 1 34 248.394 3 ↓
Hi High (pH 8-9.5) 1.94 2.71 -2.26 2 3 0 32 247.386 3 ↓
Mid Mid (pH 6-8) 1.94 5.29 -95.93 4 3 2 35 249.402 3 ↓

Analogs

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Popular Name: 2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]aniline 2-[2-(4-methyl-1,4-diazepan-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) 1.74 5.76 -33.37 3 3 1 34 234.367 3 ↓
Hi High (pH 8-9.5) 1.74 3.24 -2.71 2 3 0 32 233.359 3 ↓
Mid Mid (pH 6-8) 1.74 5.21 -34.48 3 3 1 34 234.367 3 ↓

Analogs

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Popular Name: 1-[4-[2-(2-aminophenyl)ethyl]-1,4-diazepan-1-yl]ethanone 1-[4-[2-(2-aminophenyl)ethyl]-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) 1.10 7.19 -45.08 3 4 1 51 262.377 3 ↓
Hi High (pH 8-9.5) 1.10 5.38 -9.47 2 4 0 50 261.369 3 ↓

Analogs

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Popular Name: (7R)-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane (7R)-1-[2-(4-methoxyphenyl)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) 2.10 4.94 -40.11 2 3 1 29 249.378 4 ↓
Hi High (pH 8-9.5) 2.10 3.67 -3.82 1 3 0 24 248.37 4 ↓
Mid Mid (pH 6-8) 2.10 5.7 -34.69 2 3 1 26 249.378 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-1-[2-(4-methoxyphenyl)ethyl]-7-methyl-1,4-diazepane (7S)-1-[2-(4-methoxyphenyl)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) 2.10 4.94 -40.24 2 3 1 29 249.378 4 ↓
Hi High (pH 8-9.5) 2.10 3.55 -3.28 1 3 0 24 248.37 4 ↓
Mid Mid (pH 6-8) 2.10 5.59 -37.09 2 3 1 26 249.378 4 ↓

Analogs

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Popular Name: 1-[2-(4-butylphenyl)ethyl]-1,4-diazepane 1-[2-(4-butylphenyl)ethyl]-1,4-d…

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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 8.49 -37.27 2 2 1 20 261.433 6 ↓
Hi High (pH 8-9.5) 3.58 7.27 -1.63 1 2 0 15 260.425 6 ↓
Mid Mid (pH 6-8) 3.58 9.22 -36.15 2 2 1 16 261.433 6 ↓

Analogs

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Popular Name: 1-[2-(4-propoxyphenyl)ethyl]-1,4-diazepane 1-[2-(4-propoxyphenyl)ethyl]-1,4…

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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) 2.65 6.51 -39.13 2 3 1 29 263.405 6 ↓
Hi High (pH 8-9.5) 2.65 5.29 -3.02 1 3 0 24 262.397 6 ↓
Mid Mid (pH 6-8) 2.65 7.24 -39.13 2 3 1 26 263.405 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-(4-methyl-1,4-diazepan-1-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine (1R)-2-(4-methyl-1,4-diazepan-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) 0.49 6.81 -108.42 4 3 2 35 303.372 4 ↓
Mid Mid (pH 6-8) 0.49 6.39 -37 3 3 1 34 302.364 4 ↓

Analogs

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Popular Name: (3R)-3-methyl-1-phenethyl-1,4-diazepane (3R)-3-methyl-1-phenethyl-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) 2.39 6.23 -34.78 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.39 4.74 -2.49 1 2 0 15 218.344 3 ↓
Mid Mid (pH 6-8) 2.39 6.72 -32.53 2 2 1 16 219.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-methyl-1-phenethyl-1,4-diazepane (3S)-3-methyl-1-phenethyl-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) 2.39 5.9 -35.99 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.39 4.6 -2.11 1 2 0 15 218.344 3 ↓
Mid Mid (pH 6-8) 2.39 6.55 -35.93 2 2 1 16 219.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-7-methyl-1-phenethyl-1,4-diazepane (7R)-7-methyl-1-phenethyl-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) 2.04 5.64 -38.01 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.04 4.37 -2.32 1 2 0 15 218.344 3 ↓
Mid Mid (pH 6-8) 2.04 6.4 -31.79 2 2 1 16 219.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7S)-7-methyl-1-phenethyl-1,4-diazepane (7S)-7-methyl-1-phenethyl-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) 2.04 5.64 -37.99 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.04 4.25 -1.78 1 2 0 15 218.344 3 ↓
Mid Mid (pH 6-8) 2.04 6.29 -34.15 2 2 1 16 219.352 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(4-phenethyl-1,4-diazepan-1-yl)ethanone 1-(4-phenethyl-1,4-diazepan-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) 1.67 9.18 -44 1 3 1 25 247.362 3 ↓
Hi High (pH 8-9.5) 1.67 7.42 -8.97 0 3 0 24 246.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-1-phenethyl-1,4-diazepane 3,3-dimethyl-1-phenethyl-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) 2.87 6.96 -32.45 2 2 1 16 233.379 3 ↓
Lo Low (pH 4.5-6) 2.87 8.43 -110.96 3 2 2 21 234.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-isopropyl-1-phenethyl-1,4-diazepane (3R)-3-isopropyl-1-phenethyl-1,4…

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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) 3.17 8.69 -34.82 2 2 1 16 247.406 4 ↓
Lo Low (pH 4.5-6) 3.17 9.63 -113.62 3 2 2 21 248.414 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-isopropyl-1-phenethyl-1,4-diazepane (3S)-3-isopropyl-1-phenethyl-1,4…

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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) 3.17 8.18 -36.67 2 2 1 16 247.406 4 ↓
Lo Low (pH 4.5-6) 3.17 9.37 -112.71 3 2 2 21 248.414 4 ↓

Analogs

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

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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) 3.70 9.08 -35.15 2 2 1 16 261.433 5 ↓
Lo Low (pH 4.5-6) 3.70 10.24 -117.25 3 2 2 21 262.441 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 3.70 8.82 -37.03 2 2 1 16 261.433 5 ↓
Lo Low (pH 4.5-6) 3.70 10 -116.56 3 2 2 21 262.441 5 ↓

Analogs

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Popular Name: (1R)-1-(4-bromophenyl)-2-(4-ethyl-1,4-diazepan-1-yl)ethanol (1R)-1-(4-bromophenyl)-2-(4-ethy…

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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 5.93 -39.16 2 3 1 28 328.274 4 ↓
Mid Mid (pH 6-8) 2.50 6.06 -34.57 2 3 1 28 328.274 4 ↓
Lo Low (pH 4.5-6) 2.50 7.97 -113.35 3 3 2 29 329.282 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-1,4-diazepine, hexahydro-1-[2-[4-(2-methylpropyl)phenyl]propyl]- 1H-1,4-diazepine, hexahydro-1-[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) 3.81 8.76 -37.22 2 2 1 20 275.46 5 ↓
Hi High (pH 8-9.5) 3.81 7.49 -1.74 1 2 0 15 274.452 5 ↓
Mid Mid (pH 6-8) 3.81 9.28 -31.97 2 2 1 16 275.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1H-1,4-diazepine, hexahydro-1-[2-[4-(2-methylpropyl)phenyl]propyl]- 1H-1,4-diazepine, hexahydro-1-[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) 3.81 8.74 -36.89 2 2 1 20 275.46 5 ↓
Hi High (pH 8-9.5) 3.81 7.37 -1.77 1 2 0 15 274.452 5 ↓
Mid Mid (pH 6-8) 3.81 9.29 -32.17 2 2 1 16 275.46 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2R)-2-hydroxy-2-phenyl-ethyl]-1,4-diazepan-1-yl]-2,2-dimethyl-propan-1-one 1-[4-[(2R)-2-hydroxy-2-phenyl-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) 2.34 7.57 -43.69 2 4 1 45 305.442 4 ↓
Hi High (pH 8-9.5) 2.34 5.64 -9.63 1 4 0 44 304.434 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(2S)-2-hydroxy-2-phenyl-ethyl]-1,4-diazepan-1-yl]-2,2-dimethyl-propan-1-one 1-[4-[(2S)-2-hydroxy-2-phenyl-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) 2.34 7.49 -44.48 2 4 1 45 305.442 4 ↓
Hi High (pH 8-9.5) 2.34 5.58 -10.2 1 4 0 44 304.434 4 ↓

Analogs

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Popular Name: 1-[4-[2-(4-ethylphenyl)ethyl]-1,4-diazepan-1-yl]propan-1-one 1-[4-[2-(4-ethylphenyl)ethyl]-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) 3.42 11.42 -43.61 1 3 1 25 289.443 5 ↓
Hi High (pH 8-9.5) 3.42 9.58 -8.49 0 3 0 24 288.435 5 ↓

Analogs

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Popular Name: 1-[2-(m-tolyl)ethyl]-1,4-diazepane 1-[2-(m-tolyl)ethyl]-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) 2.14 6.15 -37.59 2 2 1 20 219.352 3 ↓
Hi High (pH 8-9.5) 2.14 4.93 -1.95 1 2 0 15 218.344 3 ↓
Mid Mid (pH 6-8) 2.14 6.88 -36.53 2 2 1 16 219.352 3 ↓

Analogs

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Popular Name: 1-[2-(4-fluorophenyl)ethyl]-1,4-diazepane 1-[2-(4-fluorophenyl)ethyl]-1,4-…

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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) 1.88 5.56 -39.7 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 1.88 4.33 -2.7 1 2 0 15 222.307 3 ↓
Mid Mid (pH 6-8) 1.88 6.28 -41.37 2 2 1 16 223.315 3 ↓

Analogs

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Popular Name: 1-[2-(2-fluorophenyl)ethyl]-1,4-diazepane 1-[2-(2-fluorophenyl)ethyl]-1,4-…

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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) 1.83 5.3 -37.47 2 2 1 20 223.315 3 ↓
Hi High (pH 8-9.5) 1.83 4.03 -3.93 1 2 0 15 222.307 3 ↓
Mid Mid (pH 6-8) 1.83 6.12 -32.22 2 2 1 16 223.315 3 ↓

Analogs

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Popular Name: 1-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-diazepane 1-[2-(3,4,5-trimethoxyphenyl)eth…

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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 4.6 -45.47 2 5 1 48 295.403 6 ↓
Hi High (pH 8-9.5) 1.34 3.38 -7.51 1 5 0 43 294.395 6 ↓
Mid Mid (pH 6-8) 1.34 5.33 -47.56 2 5 1 44 295.403 6 ↓

Analogs

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Popular Name: (1S,2R)-1-(4-ethylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (1S,2R)-1-(4-ethylphenyl)-2-(4-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) 0.86 6.42 -28.42 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 5.19 -45.5 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 4.87 -1.72 2 3 0 32 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(4-ethylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (1R,2R)-1-(4-ethylphenyl)-2-(4-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) 0.86 6.09 -32.02 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 4.9 -39.01 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 4.47 -1.58 2 3 0 32 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(4-ethylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (1S,2S)-1-(4-ethylphenyl)-2-(4-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) 0.86 6.49 -29.72 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 5.35 -41.84 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 4.6 -1.72 2 3 0 32 275.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(4-ethylphenyl)-2-(4-methyl-1,4-diazepan-1-yl)propan-1-amine (1R,2S)-1-(4-ethylphenyl)-2-(4-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) 0.86 5.89 -29.75 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 4.51 -44.91 3 3 1 34 276.448 4 ↓
Hi High (pH 8-9.5) 0.86 4.16 -2.64 2 3 0 32 275.44 4 ↓

Parameters Provided:

ring.id = 30633
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 = 30633 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30633&filter.purchasability=annotated

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