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Analogs

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Popular Name: 7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazole-2-carbaldehyde 7-methoxy-4,5-dihydro-3H-benzo[e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.94 4.74 -17.57 1 4 0 55 228.251 2 ↓

Analogs

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Popular Name: 5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazole-2-carbaldehyde 5,5-dimethyl-3,4-dihydrobenzo[e]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.88 6.32 -16.64 1 3 0 46 226.279 1 ↓

Analogs

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Popular Name: (7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methanol (7-methoxy-4,5-dihydro-3H-benzo[…

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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 2.96 -31.35 3 4 1 59 231.275 2 ↓
Mid Mid (pH 6-8) 1.49 2.52 -9.15 2 4 0 58 230.267 2 ↓

Analogs

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Popular Name: (5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methanol (5,5-dimethyl-3,4-dihydrobenzo[e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 4.55 -28.91 3 3 1 50 229.303 1 ↓
Mid Mid (pH 6-8) 2.42 4.11 -8.35 2 3 0 49 228.295 1 ↓

Analogs

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Popular Name: (5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methanamine (5,5-dimethyl-3,4-dihydrobenzo[e…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 4.63 -49.36 4 3 1 56 228.319 1 ↓
Hi High (pH 8-9.5) 2.27 4.24 -7 3 3 0 55 227.311 1 ↓

Analogs

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Popular Name: (7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methanamine (7-methoxy-4,5-dihydro-3H-benzo[…

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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) 1.33 3.28 -29.58 4 4 1 65 230.291 2 ↓
Hi High (pH 8-9.5) 1.33 2.66 -7.99 3 4 0 64 229.283 2 ↓
Mid Mid (pH 6-8) 1.33 3.05 -50.33 4 4 1 66 230.291 2 ↓

Analogs

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Popular Name: 1-(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)-N-methyl-methanamine 1-(5,5-dimethyl-3,4-dihydrobenzo…

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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 6.5 -43.72 3 3 1 45 242.346 2 ↓
Hi High (pH 8-9.5) 2.65 5.08 -7.57 2 3 0 41 241.338 2 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-benzo[e]benzimidazol-2-ylmethyl)ethanamine N-(4,5-dihydro-3H-benzo[e]benzim…

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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) 2.05 6.48 -43.18 3 3 1 45 228.319 3 ↓
Hi High (pH 8-9.5) 2.05 5.13 -6.5 2 3 0 41 227.311 3 ↓

Analogs

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Popular Name: N-[(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methyl]ethanamine N-[(5,5-dimethyl-3,4-dihydrobenz…

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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) 3.02 7.37 -42.84 3 3 1 45 256.373 3 ↓
Hi High (pH 8-9.5) 3.02 6.02 -6.3 2 3 0 41 255.365 3 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-benzo[e]benzimidazol-2-ylmethyl)propan-1-amine N-(4,5-dihydro-3H-benzo[e]benzim…

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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) 2.55 7.23 -43.93 3 3 1 45 242.346 4 ↓
Hi High (pH 8-9.5) 2.55 5.89 -6.36 2 3 0 41 241.338 4 ↓

Analogs

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Popular Name: N-[(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methyl]propan-1-amine N-[(5,5-dimethyl-3,4-dihydrobenz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.52 8.12 -43.61 3 3 1 45 270.4 4 ↓
Hi High (pH 8-9.5) 3.52 6.78 -6.11 2 3 0 41 269.392 4 ↓

Analogs

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Popular Name: N-[(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]propan-1-amine N-[(7-methoxy-4,5-dihydro-3H-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) 2.58 5.91 -30.32 3 4 1 51 272.372 5 ↓
Hi High (pH 8-9.5) 2.58 5.19 -7.13 2 4 0 50 271.364 5 ↓
Mid Mid (pH 6-8) 2.58 6.54 -44.43 3 4 1 55 272.372 5 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-benzo[e]benzimidazol-2-ylmethyl)propan-2-amine N-(4,5-dihydro-3H-benzo[e]benzim…

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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) 2.35 7 -40.98 3 3 1 45 242.346 3 ↓
Hi High (pH 8-9.5) 2.35 5.83 -6.35 2 3 0 41 241.338 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methyl]propan-2-amine N-[(5,5-dimethyl-3,4-dihydrobenz…

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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) 3.32 7.9 -40.68 3 3 1 45 270.4 3 ↓
Hi High (pH 8-9.5) 3.32 6.69 -6.02 2 3 0 41 269.392 3 ↓

Analogs

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Popular Name: N-[(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]propan-2-amine N-[(7-methoxy-4,5-dihydro-3H-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) 2.38 5.83 -30.12 3 4 1 51 272.372 4 ↓
Hi High (pH 8-9.5) 2.38 5.12 -7.1 2 4 0 50 271.364 4 ↓
Mid Mid (pH 6-8) 2.38 6.31 -41.45 3 4 1 55 272.372 4 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-benzo[e]benzimidazol-2-ylmethyl)cyclopropanamine N-(4,5-dihydro-3H-benzo[e]benzim…

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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 7.2 -41.53 3 3 1 45 240.33 3 ↓
Hi High (pH 8-9.5) 2.04 5.92 -7.77 2 3 0 41 239.322 3 ↓

Analogs

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Popular Name: N-[(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methyl]cyclopropanamine N-[(5,5-dimethyl-3,4-dihydrobenz…

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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 8.08 -41.27 3 3 1 45 268.384 3 ↓
Hi High (pH 8-9.5) 3.01 6.8 -7.6 2 3 0 41 267.376 3 ↓

Analogs

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Popular Name: N-[(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]cyclopropanamine N-[(7-methoxy-4,5-dihydro-3H-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) 2.07 7.24 -114.62 4 4 2 56 271.364 4 ↓
Hi High (pH 8-9.5) 2.07 5.22 -8.65 2 4 0 50 269.348 4 ↓
Mid Mid (pH 6-8) 2.07 6.5 -41.92 3 4 1 55 270.356 4 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-benzo[e]benzimidazol-2-ylmethyl)-2-methyl-propan-2-amine N-(4,5-dihydro-3H-benzo[e]benzim…

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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 7.44 -39.28 3 3 1 45 256.373 3 ↓
Hi High (pH 8-9.5) 2.86 6.21 -6.1 2 3 0 41 255.365 3 ↓

Analogs

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Popular Name: N-[(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methyl]-2-methyl-propan-2-amine N-[(5,5-dimethyl-3,4-dihydrobenz…

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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) 3.83 8.32 -38.97 3 3 1 45 284.427 3 ↓
Hi High (pH 8-9.5) 3.83 7.1 -6.98 2 3 0 41 283.419 3 ↓

Analogs

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Popular Name: N-[(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-2-methyl-propan-2-amine N-[(7-methoxy-4,5-dihydro-3H-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) 2.89 6.22 -29.91 3 4 1 51 286.399 4 ↓
Hi High (pH 8-9.5) 2.89 5.51 -6.95 2 4 0 50 285.391 4 ↓
Mid Mid (pH 6-8) 2.89 6.74 -39.57 3 4 1 55 286.399 4 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-benzo[e]benzimidazol-2-ylmethyl)-2-methyl-propan-1-amine N-(4,5-dihydro-3H-benzo[e]benzim…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.80 7.93 -43.95 3 3 1 45 256.373 4 ↓
Hi High (pH 8-9.5) 2.80 6.58 -6.25 2 3 0 41 255.365 4 ↓

Analogs

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Popular Name: N-[(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methyl]-2-methyl-propan-1-amine N-[(5,5-dimethyl-3,4-dihydrobenz…

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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) 3.77 8.82 -43.41 3 3 1 45 284.427 4 ↓
Hi High (pH 8-9.5) 3.77 7.47 -6.05 2 3 0 41 283.419 4 ↓

Analogs

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Popular Name: N-[(7-methoxy-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl)methyl]-2-methyl-propan-1-amine N-[(7-methoxy-4,5-dihydro-3H-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) 2.83 7.96 -119.01 4 4 2 56 287.407 5 ↓
Hi High (pH 8-9.5) 2.83 5.88 -7.1 2 4 0 50 285.391 5 ↓
Mid Mid (pH 6-8) 2.83 7.23 -44.23 3 4 1 55 286.399 5 ↓

Analogs

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Popular Name: N-(4,5-dihydro-3H-benzo[e]benzimidazol-2-ylmethyl)-2-methoxy-ethanamine N-(4,5-dihydro-3H-benzo[e]benzim…

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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) 1.66 5 -28.28 3 4 1 51 258.345 5 ↓
Hi High (pH 8-9.5) 1.66 4.28 -8.17 2 4 0 50 257.337 5 ↓
Mid Mid (pH 6-8) 1.66 5.62 -42.81 3 4 1 55 258.345 5 ↓

Analogs

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Popular Name: N-[(5,5-dimethyl-3,4-dihydrobenzo[e]benzimidazol-2-yl)methyl]-2-methoxy-ethanamine N-[(5,5-dimethyl-3,4-dihydrobenz…

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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 5.82 -28.32 3 4 1 51 286.399 5 ↓
Hi High (pH 8-9.5) 2.63 5.1 -9.81 2 4 0 50 285.391 5 ↓
Mid Mid (pH 6-8) 2.63 6.51 -42.58 3 4 1 55 286.399 5 ↓

Parameters Provided:

ring.id = 324553
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 = 324553 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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