UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (1R,2R)-1-(5-methyl-2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(5-methyl-2-furyl)-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) 2.52 6.87 -43.07 3 3 1 44 285.411 3 ↓
Hi High (pH 8-9.5) 2.52 8.4 -32.41 3 3 1 44 285.411 3 ↓
Lo Low (pH 4.5-6) 2.52 8.73 -115.65 4 3 2 45 286.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(5-methyl-2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(5-methyl-2-furyl)-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) 2.52 6.98 -46.12 3 3 1 44 285.411 3 ↓
Hi High (pH 8-9.5) 2.52 8.23 -32.64 3 3 1 44 285.411 3 ↓
Lo Low (pH 4.5-6) 2.52 8.56 -118.06 4 3 2 45 286.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(5-methyl-2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(5-methyl-2-furyl)-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) 2.52 7.06 -44.28 3 3 1 44 285.411 3 ↓
Hi High (pH 8-9.5) 2.52 8.26 -33.06 3 3 1 44 285.411 3 ↓
Lo Low (pH 4.5-6) 2.52 8.58 -115.81 4 3 2 45 286.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(5-methyl-2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(5-methyl-2-furyl)-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) 2.52 6.79 -43.14 3 3 1 44 285.411 3 ↓
Hi High (pH 8-9.5) 2.52 8.35 -32.94 3 3 1 44 285.411 3 ↓
Lo Low (pH 4.5-6) 2.52 8.69 -115.59 4 3 2 45 286.419 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2S)-1-(2-furyl)-1-(1,3,4,5-t…

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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) 2.30 6.05 -43.11 3 3 1 44 271.384 3 ↓
Hi High (pH 8-9.5) 2.30 7.56 -33.07 3 3 1 44 271.384 3 ↓
Lo Low (pH 4.5-6) 2.30 7.89 -115.54 4 3 2 45 272.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1S,2R)-1-(2-furyl)-1-(1,3,4,5-t…

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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) 2.30 6.14 -45.96 3 3 1 44 271.384 3 ↓
Hi High (pH 8-9.5) 2.30 7.42 -32.83 3 3 1 44 271.384 3 ↓
Lo Low (pH 4.5-6) 2.30 7.73 -117.54 4 3 2 45 272.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2S)-1-(2-furyl)-1-(1,3,4,5-t…

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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) 2.30 5.88 -42.92 3 3 1 44 271.384 3 ↓
Hi High (pH 8-9.5) 2.30 7.44 -33.22 3 3 1 44 271.384 3 ↓
Lo Low (pH 4.5-6) 2.30 7.76 -115.52 4 3 2 45 272.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-amine (1R,2R)-1-(2-furyl)-1-(1,3,4,5-t…

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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) 2.30 5.97 -43.11 3 3 1 44 271.384 3 ↓
Hi High (pH 8-9.5) 2.30 7.53 -32.74 3 3 1 44 271.384 3 ↓
Lo Low (pH 4.5-6) 2.30 7.87 -115.84 4 3 2 45 272.392 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-amine (1S,2S)-1-(2-furyl)-1-(1,3,4,5-t…

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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 6.82 -42.79 3 3 1 44 285.411 4 ↓
Lo Low (pH 4.5-6) 2.83 8.72 -115.54 4 3 2 45 286.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-amine (1S,2R)-1-(2-furyl)-1-(1,3,4,5-t…

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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 7.02 -45.5 3 3 1 44 285.411 4 ↓
Lo Low (pH 4.5-6) 2.83 8.53 -117.92 4 3 2 45 286.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-amine (1R,2S)-1-(2-furyl)-1-(1,3,4,5-t…

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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 6.81 -41.94 3 3 1 44 285.411 4 ↓
Lo Low (pH 4.5-6) 2.83 8.57 -115.9 4 3 2 45 286.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-1-(2-furyl)-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butan-2-amine (1R,2R)-1-(2-furyl)-1-(1,3,4,5-t…

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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 6.91 -42.73 3 3 1 44 285.411 4 ↓
Lo Low (pH 4.5-6) 2.83 8.72 -116.22 4 3 2 45 286.419 4 ↓

Analogs

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Popular Name: (2S)-2-(2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(2-furyl)-2-(1,3,4,5-tetr…

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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) 1.90 5.36 -45.11 3 3 1 44 257.357 3 ↓
Hi High (pH 8-9.5) 1.90 6.76 -29.16 3 3 1 44 257.357 3 ↓
Lo Low (pH 4.5-6) 1.90 7.11 -123.66 4 3 2 45 258.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(2-furyl)-2-(1,3,4,5-tetr…

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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) 1.90 5.52 -45.27 3 3 1 44 257.357 3 ↓
Hi High (pH 8-9.5) 1.90 6.7 -28.89 3 3 1 44 257.357 3 ↓
Lo Low (pH 4.5-6) 1.90 7.16 -123.74 4 3 2 45 258.365 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5-methyl-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(5-methyl-2-furyl)-2-(1,3…

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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) 2.12 6.35 -45.07 3 3 1 44 271.384 3 ↓
Hi High (pH 8-9.5) 2.12 7.55 -28.46 3 3 1 44 271.384 3 ↓
Lo Low (pH 4.5-6) 2.12 7.98 -123.84 4 3 2 45 272.392 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-methyl-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(5-methyl-2-furyl)-2-(1,3…

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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) 2.12 6.15 -45.14 3 3 1 44 271.384 3 ↓
Hi High (pH 8-9.5) 2.12 7.57 -28.91 3 3 1 44 271.384 3 ↓
Lo Low (pH 4.5-6) 2.12 7.95 -123.48 4 3 2 45 272.392 3 ↓

Analogs

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Popular Name: (2R)-2-(5-ethyl-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(5-ethyl-2-furyl)-2-(1,3,…

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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) 2.69 7.13 -45.02 3 3 1 44 285.411 4 ↓
Hi High (pH 8-9.5) 2.69 8.33 -28.42 3 3 1 44 285.411 4 ↓
Lo Low (pH 4.5-6) 2.69 8.76 -124.37 4 3 2 45 286.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5-ethyl-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(5-ethyl-2-furyl)-2-(1,3,…

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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) 2.69 6.94 -44.99 3 3 1 44 285.411 4 ↓
Hi High (pH 8-9.5) 2.69 8.35 -28.88 3 3 1 44 285.411 4 ↓
Lo Low (pH 4.5-6) 2.69 8.73 -124 4 3 2 45 286.419 4 ↓

Analogs

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Popular Name: (2S)-2-(4,5-dibromo-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(4,5-dibromo-2-furyl)-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) 3.56 6.85 -49.95 3 3 1 44 415.149 3 ↓
Hi High (pH 8-9.5) 3.56 8.04 -33.08 3 3 1 44 415.149 3 ↓
Lo Low (pH 4.5-6) 3.56 8.49 -133.83 4 3 2 45 416.157 3 ↓

Analogs

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Popular Name: (2R)-2-(4,5-dibromo-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(4,5-dibromo-2-furyl)-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) 3.56 6.85 -49.86 3 3 1 44 415.149 3 ↓
Hi High (pH 8-9.5) 3.56 8.09 -32.67 3 3 1 44 415.149 3 ↓
Lo Low (pH 4.5-6) 3.56 8.47 -133.81 4 3 2 45 416.157 3 ↓

Analogs

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Popular Name: (2S)-2-(5-bromo-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2S)-2-(5-bromo-2-furyl)-2-(1,3,…

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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) 2.83 6.09 -47.88 3 3 1 44 336.253 3 ↓
Hi High (pH 8-9.5) 2.83 7.4 -30.77 3 3 1 44 336.253 3 ↓
Lo Low (pH 4.5-6) 2.83 7.84 -129.09 4 3 2 45 337.261 3 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2-furyl)-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (2R)-2-(5-bromo-2-furyl)-2-(1,3,…

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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) 2.83 6.25 -47.85 3 3 1 44 336.253 3 ↓
Hi High (pH 8-9.5) 2.83 7.49 -30.54 3 3 1 44 336.253 3 ↓
Lo Low (pH 4.5-6) 2.83 7.88 -128.95 4 3 2 45 337.261 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)furan-2-carboxylic 5-(1,3,4,5-tetrahydro-2-benzazep…

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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 10.11 -66.33 1 4 0 58 271.316 3 ↓
Hi High (pH 8-9.5) 2.72 8.01 -53.52 0 4 -1 57 270.308 3 ↓

Analogs

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Popular Name: 2-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)furan-3-carboxylic 2-methyl-5-(1,3,4,5-tetrahydro-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) 2.63 10.64 -65.99 1 4 0 58 285.343 3 ↓
Hi High (pH 8-9.5) 2.63 8.57 -52.92 0 4 -1 57 284.335 3 ↓

Analogs

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Popular Name: 3-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)furan-2-carboxylic 3-methyl-5-(1,3,4,5-tetrahydro-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) 3.10 10.7 -66.74 1 4 0 58 285.343 3 ↓
Hi High (pH 8-9.5) 3.10 8.62 -54.59 0 4 -1 57 284.335 3 ↓

Analogs

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Popular Name: 5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)furan-3-carboxylic 5-(1,3,4,5-tetrahydro-2-benzazep…

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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 9.85 -66.19 1 4 0 58 271.316 3 ↓
Hi High (pH 8-9.5) 2.41 7.76 -52.11 0 4 -1 57 270.308 3 ↓

Analogs

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Popular Name: [5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-2-furyl]methanamine [5-(1,3,4,5-tetrahydro-2-benzaze…

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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) 2.33 7.42 -97.74 4 3 2 45 258.365 3 ↓
Hi High (pH 8-9.5) 2.33 5.32 -45.98 3 3 1 44 257.357 3 ↓

Analogs

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Popular Name: [2-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-furyl]methanamine [2-methyl-5-(1,3,4,5-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) 2.24 8.08 -96.38 4 3 2 45 272.392 3 ↓
Hi High (pH 8-9.5) 2.24 6 -44.63 3 3 1 44 271.384 3 ↓

Analogs

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Popular Name: N-methyl-1-[2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-furyl]methanamine N-methyl-1-[2-(1,3,4,5-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) 2.39 9.33 -106.49 3 3 2 34 272.392 4 ↓
Hi High (pH 8-9.5) 2.39 7.64 -35.78 2 3 1 33 271.384 4 ↓

Analogs

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Popular Name: N-[[2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-furyl]methyl]ethanamine N-[[2-(1,3,4,5-tetrahydro-2-benz…

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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 9.96 -107.68 3 3 2 34 286.419 5 ↓
Hi High (pH 8-9.5) 2.77 7.89 -38.7 2 3 1 33 285.411 5 ↓

Analogs

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Popular Name: N-methyl-1-[2-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-furyl]methanamine N-methyl-1-[2-methyl-5-(1,3,4,5-…

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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) 2.62 9.95 -91.62 3 3 2 34 286.419 4 ↓
Hi High (pH 8-9.5) 2.62 7.87 -39.37 2 3 1 33 285.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-2-furyl]methanamine N-methyl-1-[5-(1,3,4,5-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) 2.70 9.29 -92.73 3 3 2 34 272.392 4 ↓
Hi High (pH 8-9.5) 2.70 7.21 -40.34 2 3 1 33 271.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-2-furyl]methyl]ethanamine N-[[5-(1,3,4,5-tetrahydro-2-benz…

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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) 3.08 10.15 -92.56 3 3 2 34 286.419 5 ↓
Hi High (pH 8-9.5) 3.08 8.07 -39.57 2 3 1 33 285.411 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[3-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-2-furyl]methanamine N-methyl-1-[3-methyl-5-(1,3,4,5-…

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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) 3.08 9.91 -92.82 3 3 2 34 286.419 4 ↓
Hi High (pH 8-9.5) 3.08 7.83 -40.62 2 3 1 33 285.411 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-methyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-2-furyl]methanamine [3-methyl-5-(1,3,4,5-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) 2.71 8.04 -97.96 4 3 2 45 272.392 3 ↓
Hi High (pH 8-9.5) 2.71 5.96 -46.36 3 3 1 44 271.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-furyl]methanamine [5-(1,3,4,5-tetrahydro-2-benzaze…

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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) 2.02 7.25 -95.73 4 3 2 45 258.365 3 ↓
Hi High (pH 8-9.5) 2.02 5.16 -44.47 3 3 1 44 257.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-1-[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-furyl]methanamine N-methyl-1-[5-(1,3,4,5-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) 2.39 9.12 -92.39 3 3 2 34 272.392 4 ↓
Hi High (pH 8-9.5) 2.39 7.05 -39.03 2 3 1 33 271.384 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-3-furyl]methyl]ethanamine N-[[5-(1,3,4,5-tetrahydro-2-benz…

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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 9.98 -92.16 3 3 2 34 286.419 5 ↓
Hi High (pH 8-9.5) 2.77 7.91 -38.25 2 3 1 33 285.411 5 ↓

Parameters Provided:

ring.id = 314389
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 = 314389 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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