UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1,1,1-trifluoro-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol (2S)-1,1,1-trifluoro-3-(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) 2.53 6.47 -27.66 1 2 0 27 259.271 3 ↓
Hi High (pH 8-9.5) 2.53 4.34 -43.91 0 2 -1 26 258.263 3 ↓
Mid Mid (pH 6-8) 2.53 5.98 -40.46 2 2 1 25 260.279 3 ↓

Analogs

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Popular Name: (2R)-1,1,1-trifluoro-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol (2R)-1,1,1-trifluoro-3-(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) 2.53 6.45 -27.15 1 2 0 27 259.271 3 ↓
Hi High (pH 8-9.5) 2.53 4.37 -43.56 0 2 -1 26 258.263 3 ↓
Mid Mid (pH 6-8) 2.53 5.96 -40.73 2 2 1 25 260.279 3 ↓

Analogs

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Popular Name: 8-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine 8-methyl-2,3,4,5-tetrahydro-1H-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) 2.43 5.79 -38.8 2 1 1 17 162.256 0 ↓

Analogs

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Popular Name: 8-fluoro-2,3,4,5-tetrahydro-1H-2-benzazepine 8-fluoro-2,3,4,5-tetrahydro-1H-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) 2.15 5.19 -42.12 2 1 1 17 166.219 0 ↓

Analogs

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Popular Name: 8-chloro-2,3,4,5-tetrahydro-1H-2-benzazepine 8-chloro-2,3,4,5-tetrahydro-1H-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) 2.66 5.63 -41.25 2 1 1 17 182.674 0 ↓

Analogs

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Popular Name: (2R)-1-methoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol (2R)-1-methoxy-3-(1,3,4,5-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) 1.59 4.84 -38.85 2 3 1 34 236.335 4 ↓

Analogs

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Popular Name: (2S)-1-methoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol (2S)-1-methoxy-3-(1,3,4,5-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) 1.59 4.84 -38.58 2 3 1 34 236.335 4 ↓

Analogs

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Popular Name: 1-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone 1-cyclopropyl-2-(1,3,4,5-tetrahy…

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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) 2.29 9.64 -38.79 1 2 1 22 230.331 3 ↓
Mid Mid (pH 6-8) 2.29 7.6 -6.98 0 2 0 20 229.323 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (1R)-1-cyclopropyl-2-(1,3,4,5-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) 1.99 7.85 -122.61 4 2 2 32 232.371 3 ↓
Mid Mid (pH 6-8) 1.99 6.07 -38.08 3 2 1 31 231.363 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (1S)-1-cyclopropyl-2-(1,3,4,5-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) 1.99 8.03 -123.22 4 2 2 32 232.371 3 ↓
Mid Mid (pH 6-8) 1.99 6.3 -38.27 3 2 1 31 231.363 3 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (1R)-1-cyclopropyl-N-methyl-2-(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) 2.89 9.13 -113.92 3 2 2 21 246.398 4 ↓
Mid Mid (pH 6-8) 2.89 7.69 -34.03 2 2 1 20 245.39 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (1S)-1-cyclopropyl-N-methyl-2-(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) 2.89 9.36 -116.08 3 2 2 21 246.398 4 ↓
Mid Mid (pH 6-8) 2.89 7.67 -34 2 2 1 20 245.39 4 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-N-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (1R)-1-cyclopropyl-N-ethyl-2-(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) 3.27 10.16 -115.92 3 2 2 21 260.425 5 ↓
Mid Mid (pH 6-8) 3.27 8.52 -32.84 2 2 1 20 259.417 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-cyclopropyl-N-ethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine (1S)-1-cyclopropyl-N-ethyl-2-(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) 3.27 10.19 -115.91 3 2 2 21 260.425 5 ↓
Mid Mid (pH 6-8) 3.27 8.5 -32.85 2 2 1 20 259.417 5 ↓

Analogs

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Popular Name: N-[(1R)-1-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-1-amine N-[(1R)-1-cyclopropyl-2-(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) 3.77 10.92 -117.98 3 2 2 21 274.452 6 ↓
Mid Mid (pH 6-8) 3.77 9.28 -33.51 2 2 1 20 273.444 6 ↓

Analogs

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Popular Name: N-[(1S)-1-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]propan-1-amine N-[(1S)-1-cyclopropyl-2-(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) 3.77 10.94 -117.84 3 2 2 21 274.452 6 ↓
Mid Mid (pH 6-8) 3.77 9.27 -33.46 2 2 1 20 273.444 6 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanenitrile (2S)-2-cyclopropyl-2-(methylamin…

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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) 2.75 8.7 -40.79 2 3 1 40 270.4 4 ↓
Hi High (pH 8-9.5) 2.75 6.52 -7.16 1 3 0 39 269.392 4 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanenitrile (2R)-2-cyclopropyl-2-(methylamin…

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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) 2.75 8.18 -40.94 2 3 1 40 270.4 4 ↓
Hi High (pH 8-9.5) 2.75 7.28 -4.71 1 3 0 39 269.392 4 ↓

Analogs

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Popular Name: (2R)-2-amino-2-cyclopropyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanenitrile (2R)-2-amino-2-cyclopropyl-3-(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) 2.38 7.16 -39.51 3 3 1 54 256.373 3 ↓
Mid Mid (pH 6-8) 2.38 5.41 -6.86 2 3 0 53 255.365 3 ↓

Analogs

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Popular Name: (2S)-2-amino-2-cyclopropyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanenitrile (2S)-2-amino-2-cyclopropyl-3-(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) 2.38 7.33 -43.12 3 3 1 54 256.373 3 ↓
Mid Mid (pH 6-8) 2.38 6.42 -8.92 2 3 0 53 255.365 3 ↓

Analogs

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Popular Name: (2S)-2-cyclopropyl-2-(ethylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanenitrile (2S)-2-cyclopropyl-2-(ethylamino…

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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) 3.13 9.4 -39.33 2 3 1 40 284.427 5 ↓
Hi High (pH 8-9.5) 3.13 7.77 -9.08 1 3 0 39 283.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(ethylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanenitrile (2R)-2-cyclopropyl-2-(ethylamino…

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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) 3.13 9.76 -41.92 2 3 1 40 284.427 5 ↓
Hi High (pH 8-9.5) 3.13 9.34 -4.38 1 3 0 39 283.419 5 ↓

Analogs

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Popular Name: (1R)-1-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanol (1R)-1-cyclopropyl-2-(1,3,4,5-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) 2.48 7.12 -36.34 2 2 1 25 232.347 3 ↓

Analogs

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Popular Name: (1S)-1-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanol (1S)-1-cyclopropyl-2-(1,3,4,5-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) 2.48 7.36 -36.54 2 2 1 25 232.347 3 ↓

Analogs

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Popular Name: [(3S)-1,1-dioxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thian-3-yl]methanamine [(3S)-1,1-dioxo-3-(1,3,4,5-tetra…

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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) 0.92 2.67 -52.48 3 4 1 65 309.455 2 ↓
Hi High (pH 8-9.5) 0.92 1.85 -11.12 2 4 0 63 308.447 2 ↓

Analogs

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Popular Name: [(3R)-1,1-dioxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thian-3-yl]methanamine [(3R)-1,1-dioxo-3-(1,3,4,5-tetra…

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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) 0.92 2.72 -52.55 3 4 1 65 309.455 2 ↓
Hi High (pH 8-9.5) 0.92 1.87 -11.5 2 4 0 63 308.447 2 ↓

Analogs

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Popular Name: 4-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thiazole-5-carbaldehyde 4-cyclopropyl-2-(1,3,4,5-tetrahy…

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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) 3.62 10.29 -10.08 0 3 0 33 298.411 3 ↓

Analogs

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Popular Name: [4-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thiazol-5-yl]methanamine [4-cyclopropyl-2-(1,3,4,5-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) 3.01 8.56 -48 3 3 1 44 300.451 3 ↓
Mid Mid (pH 6-8) 3.01 8.17 -6.75 2 3 0 42 299.443 3 ↓

Analogs

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Popular Name: [4-cyclopropyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)thiazol-5-yl]methanol [4-cyclopropyl-2-(1,3,4,5-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) 3.17 7.85 -8.92 1 3 0 36 300.427 3 ↓
Lo Low (pH 4.5-6) 3.17 8.23 -24.92 2 3 1 38 301.435 3 ↓

Analogs

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Popular Name: [2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-4-pyridyl]methanamine [2-(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) 2.19 7.15 -49.89 3 3 1 44 254.357 2 ↓
Hi High (pH 8-9.5) 2.19 7.11 -28.94 3 3 1 43 254.357 2 ↓
Hi High (pH 8-9.5) 2.19 6.75 -5.99 2 3 0 42 253.349 2 ↓

Analogs

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Popular Name: [6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridyl]methanamine [6-(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) 2.24 7.13 -46.16 3 3 1 44 254.357 2 ↓
Hi High (pH 8-9.5) 2.24 6.73 -6.18 2 3 0 42 253.349 2 ↓
Mid Mid (pH 6-8) 2.24 7.5 -103.22 4 3 2 45 255.365 2 ↓

Analogs

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Popular Name: [5-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [5-chloro-2-(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) 3.74 8.91 -49.38 3 2 1 31 287.814 2 ↓
Hi High (pH 8-9.5) 3.74 8.63 -2.84 2 2 0 29 286.806 2 ↓

Analogs

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Popular Name: [4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [4-(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) 3.13 7.73 -42.69 3 2 1 31 253.369 2 ↓

Analogs

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Popular Name: [2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [2-(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) 3.08 8.4 -46.8 3 2 1 31 253.369 2 ↓

Analogs

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Popular Name: [3-fluoro-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [3-fluoro-4-(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) 3.23 8.24 -48.36 3 2 1 31 271.359 2 ↓
Hi High (pH 8-9.5) 3.23 7.84 -4.14 2 2 0 29 270.351 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-methyl-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [3-methyl-4-(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) 3.51 9.22 -44.51 3 2 1 31 267.396 2 ↓

Analogs

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Popular Name: [4-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [4-methyl-2-(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) 3.51 9.11 -46.71 3 2 1 31 267.396 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyrazin-2-yl]methanamine [3-(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) 1.79 5.41 -49.1 3 4 1 57 255.345 2 ↓
Hi High (pH 8-9.5) 1.79 5.09 -6.19 2 4 0 55 254.337 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5,6-dimethyl-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)pyridazin-4-yl]methanamine [5,6-dimethyl-3-(1,3,4,5-tetrahy…

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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) 2.47 7.32 -61.16 3 4 1 57 283.399 2 ↓
Mid Mid (pH 6-8) 2.47 6.95 -9.5 2 4 0 55 282.391 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4,6-dimethyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridyl]methanamine [4,6-dimethyl-2-(1,3,4,5-tetrahy…

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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 8.94 -103.34 4 3 2 45 283.419 2 ↓
Hi High (pH 8-9.5) 3.00 8.56 -23.15 3 3 1 43 282.411 2 ↓
Hi High (pH 8-9.5) 3.00 8.48 -52.58 3 3 1 44 282.411 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [2-chloro-4-(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) 3.74 8.18 -39.56 3 2 1 31 287.814 2 ↓
Hi High (pH 8-9.5) 3.74 7.74 -4.89 2 2 0 29 286.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [3-chloro-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [3-chloro-4-(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) 3.74 8.92 -46.84 3 2 1 31 287.814 2 ↓
Hi High (pH 8-9.5) 3.74 8.51 -3.13 2 2 0 29 286.806 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2-pyridyl]methanamine [4-(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) 2.30 5.92 -27.9 3 3 1 43 254.357 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]methanamine [4-chloro-2-(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) 3.74 8.91 -52.05 3 2 1 31 287.814 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [6-methyl-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)-3-pyridyl]methanamine [6-methyl-2-(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 8.3 -105.02 4 3 2 45 269.392 2 ↓
Hi High (pH 8-9.5) 2.24 7.44 -5.91 2 3 0 42 267.376 2 ↓
Hi High (pH 8-9.5) 2.24 8 -24.17 3 3 1 43 268.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)aniline 4-methoxy-3-(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 8.27 -32.67 3 3 1 40 283.395 3 ↓
Hi High (pH 8-9.5) 2.71 6.16 -5.35 2 3 0 38 282.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)aniline 2-(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) 3.08 8.98 -35.87 3 2 1 30 253.369 2 ↓
Hi High (pH 8-9.5) 3.08 7.03 -3.5 2 2 0 29 252.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)aniline 3-(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) 2.70 8.74 -35.42 3 2 1 30 253.369 2 ↓
Hi High (pH 8-9.5) 2.70 6.65 -4.08 2 2 0 29 252.361 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)aniline 2-methoxy-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) 3.12 8.15 -37.83 3 3 1 40 283.395 3 ↓
Hi High (pH 8-9.5) 3.12 6.1 -5.06 2 3 0 38 282.387 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)aniline 4-fluoro-2-(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) 3.23 9.05 -39.65 3 2 1 30 271.359 2 ↓
Hi High (pH 8-9.5) 3.23 7.1 -4.48 2 2 0 29 270.351 2 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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