UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21751037
21751037
21751040
21751040

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Popular Name: N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfany N-cyclohexyl-N-[(3R)-1,1-dioxoth…

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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) 4.20 11.98 -18.98 0 6 0 72 487.691 6 ↓
Mid Mid (pH 6-8) 4.20 12.42 -39.78 1 6 1 74 488.699 6 ↓

Analogs

21751037
21751037
21751040
21751040

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Popular Name: N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfany N-cyclohexyl-N-[(3S)-1,1-dioxoth…

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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) 4.20 12.07 -22 0 6 0 72 487.691 6 ↓
Mid Mid (pH 6-8) 4.20 12.51 -35.31 1 6 1 74 488.699 6 ↓

Analogs

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Popular Name: 2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]-N-[(1R)-1-(2-thienyl)ethyl]acetamide 2-[(1-phenyl-4,5,6,7-tetrahydrob…

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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 11.98 -11.13 1 4 0 47 397.569 6 ↓
Lo Low (pH 4.5-6) 4.39 12.41 -33.26 2 4 1 48 398.577 6 ↓

Analogs

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Popular Name: 2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]-N-[(1S)-1-(2-thienyl)ethyl]acetamide 2-[(1-phenyl-4,5,6,7-tetrahydrob…

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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 11.98 -11.2 1 4 0 47 397.569 6 ↓
Lo Low (pH 4.5-6) 4.39 12.41 -33.25 2 4 1 48 398.577 6 ↓

Analogs

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Popular Name: N-[4-(morpholinomethyl)phenyl]-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]acetamide N-[4-(morpholinomethyl)phenyl]-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) 3.88 11.04 -14.53 1 6 0 59 462.619 7 ↓
Lo Low (pH 4.5-6) 3.88 11.45 -39.42 2 6 1 61 463.627 7 ↓

Analogs

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Popular Name: (2R)-1-phenoxy-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propan-2-ol (2R)-1-phenoxy-3-[(1-phenyl-4,5,…

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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) 4.46 10.99 -10.92 1 4 0 47 380.513 7 ↓
Lo Low (pH 4.5-6) 4.46 11.43 -30.15 2 4 1 49 381.521 7 ↓

Analogs

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Popular Name: (2S)-1-phenoxy-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propan-2-ol (2S)-1-phenoxy-3-[(1-phenyl-4,5,…

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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) 4.46 10.97 -10.97 1 4 0 47 380.513 7 ↓
Lo Low (pH 4.5-6) 4.46 11.41 -30.24 2 4 1 49 381.521 7 ↓

Analogs

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Popular Name: (5R,6R)-5,6-bis[(4-pentyltriazol-1-yl)methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (5R,6R)-5,6-bis[(4-pentyltriazol…

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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) 4.97 12.45 -42.63 4 9 1 117 440.62 12 ↓

Analogs

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Popular Name: (5R,6R)-5,6-bis[(4-heptyltriazol-1-yl)methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (5R,6R)-5,6-bis[(4-heptyltriazol…

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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) 6.99 15.57 -42.52 4 9 1 117 496.728 16 ↓

Analogs

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Popular Name: (5R,6R)-5,6-bis[(4-isopentyltriazol-1-yl)methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (5R,6R)-5,6-bis[(4-isopentyltria…

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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 11.92 -42.6 4 9 1 117 440.62 10 ↓

Analogs

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Popular Name: (5R,6R)-5,6-bis[[4-(4-methoxyphenyl)triazol-1-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (5R,6R)-5,6-bis[[4-(4-methoxyphe…

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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) 3.71 10.81 -49.55 4 11 1 136 512.598 8 ↓

Analogs

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Popular Name: (5R,6R)-5,6-bis[(4-phenethyltriazol-1-yl)methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-2-amine (5R,6R)-5,6-bis[(4-phenethyltria…

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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) 4.69 15.37 -44.58 4 9 1 117 508.654 10 ↓

Analogs

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Popular Name: (2R)-1-morpholino-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propan-2-ol (2R)-1-morpholino-3-[(1-phenyl-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) 2.66 6.79 -10.03 1 5 0 51 373.522 6 ↓
Mid Mid (pH 6-8) 2.66 9.06 -41.98 2 5 1 52 374.53 6 ↓
Lo Low (pH 4.5-6) 2.66 9.5 -85.8 3 5 2 53 375.538 6 ↓

Analogs

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Popular Name: (2S)-1-morpholino-3-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]propan-2-ol (2S)-1-morpholino-3-[(1-phenyl-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) 2.66 6.72 -10.01 1 5 0 51 373.522 6 ↓
Mid Mid (pH 6-8) 2.66 9.03 -42.02 2 5 1 52 374.53 6 ↓
Lo Low (pH 4.5-6) 2.66 9.47 -85.9 3 5 2 53 375.538 6 ↓

Analogs

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Popular Name: (6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-carbaldehyde (6R)-6-phenyl-4,5,6,7-tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.74 -13.23 1 3 0 46 226.279 2 ↓

Analogs

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Popular Name: (6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazole-2-carbaldehyde (6S)-6-phenyl-4,5,6,7-tetrahydro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 6.74 -13.22 1 3 0 46 226.279 2 ↓

Analogs

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Popular Name: [(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanol [(6R)-6-phenyl-4,5,6,7-tetrahydr…

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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 4.97 -29.33 3 3 1 50 229.303 2 ↓
Hi High (pH 8-9.5) 2.41 4.52 -7.97 2 3 0 49 228.295 2 ↓

Analogs

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Popular Name: [(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanol [(6S)-6-phenyl-4,5,6,7-tetrahydr…

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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 4.97 -29.33 3 3 1 50 229.303 2 ↓
Hi High (pH 8-9.5) 2.41 4.52 -7.98 2 3 0 49 228.295 2 ↓

Analogs

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Popular Name: [(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanamine [(6R)-6-phenyl-4,5,6,7-tetrahydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 5.36 -28.59 4 3 1 56 228.319 2 ↓
Hi High (pH 8-9.5) 2.25 4.66 -6.27 3 3 0 55 227.311 2 ↓
Mid Mid (pH 6-8) 2.25 5.05 -47.64 4 3 1 56 228.319 2 ↓

Analogs

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Popular Name: [(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanamine [(6S)-6-phenyl-4,5,6,7-tetrahydr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 5.34 -28.71 4 3 1 56 228.319 2 ↓
Hi High (pH 8-9.5) 2.25 4.66 -6.33 3 3 0 55 227.311 2 ↓
Mid Mid (pH 6-8) 2.25 5.05 -47.65 4 3 1 56 228.319 2 ↓

Analogs

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Popular Name: 1-[(6R)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-N-methyl-methanamine 1-[(6R)-6-(1,1-dimethylpropyl)-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) 2.97 5.24 -25.59 3 3 1 42 236.383 4 ↓
Mid Mid (pH 6-8) 2.97 5.99 -39.93 3 3 1 45 236.383 4 ↓

Analogs

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Popular Name: 1-[(6S)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-N-methyl-methanamine 1-[(6S)-6-(1,1-dimethylpropyl)-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) 2.97 5.3 -25.31 3 3 1 42 236.383 4 ↓
Mid Mid (pH 6-8) 2.97 5.99 -40.05 3 3 1 45 236.383 4 ↓

Analogs

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Popular Name: N-methyl-1-[(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanamine N-methyl-1-[(6S)-6-phenyl-4,5,6,…

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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) 2.63 6.19 -28.51 3 3 1 42 242.346 3 ↓
Hi High (pH 8-9.5) 2.63 5.49 -5.81 2 3 0 41 241.338 3 ↓
Mid Mid (pH 6-8) 2.63 6.92 -42.13 3 3 1 45 242.346 3 ↓

Analogs

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Popular Name: N-methyl-1-[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methanamine N-methyl-1-[(6R)-6-phenyl-4,5,6,…

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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) 2.63 6.19 -28.45 3 3 1 42 242.346 3 ↓
Hi High (pH 8-9.5) 2.63 5.49 -5.87 2 3 0 41 241.338 3 ↓
Mid Mid (pH 6-8) 2.63 6.92 -42.05 3 3 1 45 242.346 3 ↓

Analogs

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Popular Name: N-[[(6R)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6R)-6-(1,1-dimethylpropyl)-…

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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 6.17 -25.76 3 3 1 42 250.41 5 ↓
Mid Mid (pH 6-8) 3.34 6.85 -39.06 3 3 1 45 250.41 5 ↓

Analogs

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Popular Name: N-[[(6S)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6S)-6-(1,1-dimethylpropyl)-…

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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 6.23 -25.52 3 3 1 42 250.41 5 ↓
Mid Mid (pH 6-8) 3.34 6.85 -39.08 3 3 1 45 250.41 5 ↓

Analogs

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Popular Name: N-[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6S)-6-tert-butyl-4,5,6,7-te…

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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) 3.01 5.7 -26.27 3 3 1 42 236.383 4 ↓
Mid Mid (pH 6-8) 3.01 6.37 -39.22 3 3 1 45 236.383 4 ↓

Analogs

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Popular Name: N-[[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6R)-6-tert-butyl-4,5,6,7-te…

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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) 3.01 5.73 -26.1 3 3 1 42 236.383 4 ↓
Mid Mid (pH 6-8) 3.01 6.37 -39.12 3 3 1 45 236.383 4 ↓

Analogs

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Popular Name: N-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6S)-6-phenyl-4,5,6,7-tetrah…

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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 7.15 -28.53 3 3 1 42 256.373 4 ↓
Hi High (pH 8-9.5) 3.00 6.43 -5.67 2 3 0 41 255.365 4 ↓
Mid Mid (pH 6-8) 3.00 7.78 -41.17 3 3 1 45 256.373 4 ↓

Analogs

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Popular Name: N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]ethanamine N-[[(6R)-6-phenyl-4,5,6,7-tetrah…

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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 7.15 -28.54 3 3 1 42 256.373 4 ↓
Hi High (pH 8-9.5) 3.00 6.43 -5.66 2 3 0 41 255.365 4 ↓
Mid Mid (pH 6-8) 3.00 7.78 -41.18 3 3 1 45 256.373 4 ↓

Analogs

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Popular Name: N-[[(6R)-6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6R)-6-propyl-4,5,6,7-tetrah…

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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) 3.25 6.49 -25.41 3 3 1 42 236.383 6 ↓
Hi High (pH 8-9.5) 3.25 5.76 -6.68 2 3 0 41 235.375 6 ↓
Mid Mid (pH 6-8) 3.25 7.1 -39.96 3 3 1 45 236.383 6 ↓

Analogs

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Popular Name: N-[[(6S)-6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6S)-6-propyl-4,5,6,7-tetrah…

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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) 3.25 6.49 -25.4 3 3 1 42 236.383 6 ↓
Hi High (pH 8-9.5) 3.25 5.76 -6.69 2 3 0 41 235.375 6 ↓
Mid Mid (pH 6-8) 3.25 7.11 -39.99 3 3 1 45 236.383 6 ↓

Analogs

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Popular Name: N-[[(6S)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6S)-6-(1,1-dimethylpropyl)-…

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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 6.98 -26.46 3 3 1 42 264.437 6 ↓
Mid Mid (pH 6-8) 3.85 7.6 -39.9 3 3 1 45 264.437 6 ↓

Analogs

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Popular Name: N-[[(6R)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6R)-6-(1,1-dimethylpropyl)-…

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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 6.98 -26.44 3 3 1 42 264.437 6 ↓
Mid Mid (pH 6-8) 3.85 7.6 -39.81 3 3 1 45 264.437 6 ↓

Analogs

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Popular Name: N-[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6S)-6-tert-butyl-4,5,6,7-te…

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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) 3.51 6.5 -26.29 3 3 1 42 250.41 5 ↓
Mid Mid (pH 6-8) 3.51 7.12 -39.93 3 3 1 45 250.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6R)-6-tert-butyl-4,5,6,7-te…

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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) 3.51 6.5 -26.32 3 3 1 42 250.41 5 ↓
Mid Mid (pH 6-8) 3.51 7.12 -39.9 3 3 1 45 250.41 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6S)-6-phenyl-4,5,6,7-tetrah…

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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 7.91 -28.77 3 3 1 42 270.4 5 ↓
Hi High (pH 8-9.5) 3.50 7.19 -5.54 2 3 0 41 269.392 5 ↓
Mid Mid (pH 6-8) 3.50 8.54 -42.06 3 3 1 45 270.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6R)-6-phenyl-4,5,6,7-tetrah…

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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 7.91 -28.75 3 3 1 42 270.4 5 ↓
Hi High (pH 8-9.5) 3.50 7.19 -5.57 2 3 0 41 269.392 5 ↓
Mid Mid (pH 6-8) 3.50 8.54 -41.98 3 3 1 45 270.4 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-isopropyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6S)-6-isopropyl-4,5,6,7-tet…

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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) 3.68 6.2 -26.15 3 3 1 42 236.383 5 ↓
Mid Mid (pH 6-8) 3.68 6.82 -39.99 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-isopropyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-1-amine N-[[(6R)-6-isopropyl-4,5,6,7-tet…

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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) 3.68 6.2 -26.06 3 3 1 42 236.383 5 ↓
Mid Mid (pH 6-8) 3.68 6.82 -39.96 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6R)-6-propyl-4,5,6,7-tetrah…

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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 6.42 -25.29 3 3 1 42 236.383 5 ↓
Hi High (pH 8-9.5) 3.04 5.69 -6.57 2 3 0 41 235.375 5 ↓
Mid Mid (pH 6-8) 3.04 6.89 -37.78 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-propyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6S)-6-propyl-4,5,6,7-tetrah…

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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 6.33 -25.43 3 3 1 42 236.383 5 ↓
Hi High (pH 8-9.5) 3.04 5.67 -6.75 2 3 0 41 235.375 5 ↓
Mid Mid (pH 6-8) 3.04 6.89 -37.75 3 3 1 45 236.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6R)-6-(1,1-dimethylpropyl)-…

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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) 3.64 6.89 -25.57 3 3 1 42 264.437 5 ↓
Mid Mid (pH 6-8) 3.64 7.38 -37.02 3 3 1 45 264.437 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6S)-6-(1,1-dimethylpropyl)-…

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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) 3.64 6.85 -25.89 3 3 1 42 264.437 5 ↓
Mid Mid (pH 6-8) 3.64 7.37 -37.11 3 3 1 45 264.437 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6S)-6-tert-butyl-4,5,6,7-te…

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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) 3.31 6.42 -26.16 3 3 1 42 250.41 4 ↓
Mid Mid (pH 6-8) 3.31 6.9 -37.82 3 3 1 45 250.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6R)-6-tert-butyl-4,5,6,7-te…

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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) 3.31 6.42 -26.18 3 3 1 42 250.41 4 ↓
Mid Mid (pH 6-8) 3.31 6.9 -37.68 3 3 1 45 250.41 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6S)-6-phenyl-4,5,6,7-tetrah…

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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 7.83 -28.68 3 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 3.30 7.1 -5.43 2 3 0 41 269.392 4 ↓
Mid Mid (pH 6-8) 3.30 8.32 -39.77 3 3 1 45 270.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-phenyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6R)-6-phenyl-4,5,6,7-tetrah…

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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 7.83 -28.63 3 3 1 42 270.4 4 ↓
Hi High (pH 8-9.5) 3.30 7.1 -5.39 2 3 0 41 269.392 4 ↓
Mid Mid (pH 6-8) 3.30 8.32 -39.72 3 3 1 45 270.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6R)-6-isopropyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6R)-6-isopropyl-4,5,6,7-tet…

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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) 3.48 6.05 -25.49 3 3 1 42 236.383 4 ↓
Mid Mid (pH 6-8) 3.48 6.6 -37.16 3 3 1 45 236.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(6S)-6-isopropyl-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]propan-2-amine N-[[(6S)-6-isopropyl-4,5,6,7-tet…

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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) 3.48 6.14 -25.32 3 3 1 42 236.383 4 ↓
Mid Mid (pH 6-8) 3.48 6.6 -37.74 3 3 1 45 236.383 4 ↓

Parameters Provided:

ring.id = 31771
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 = 31771 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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