UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11995980
11995980

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Popular Name: (2S)-1-dimethylamino-2-[4-[(5-methyl-2-furyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-o (2S)-1-dimethylamino-2-[4-[(5-me…

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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 1.4 -84.64 3 5 2 51 346.471 5 ↓

Analogs

11995979
11995979

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Popular Name: (2R)-1-dimethylamino-2-[4-[(5-methyl-2-furyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-2-o (2R)-1-dimethylamino-2-[4-[(5-me…

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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 1.46 -90.25 3 5 2 51 346.471 5 ↓

Analogs

12020218
12020218

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Popular Name: [5-[[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-furyl]methanol [5-[[(2R)-2-methyl-3,5-dihydro-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) 2.21 -0.78 -38.37 2 4 1 47 274.34 3 ↓

Analogs

12020213
12020213

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Popular Name: [5-[[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-furyl]methanol [5-[[(2S)-2-methyl-3,5-dihydro-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) 2.21 -0.76 -38.25 2 4 1 47 274.34 3 ↓

Analogs

12021087
12021087

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Popular Name: [5-[[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-furyl]methanol [5-[[(2R)-2-butyl-3,5-dihydro-2H…

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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 -0.45 -39.26 2 4 1 47 316.421 6 ↓

Analogs

12021082
12021082

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Popular Name: [5-[[(2S)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-2-furyl]methanol [5-[[(2S)-2-butyl-3,5-dihydro-2H…

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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 -0.41 -39.28 2 4 1 47 316.421 6 ↓

Analogs

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Popular Name: (2R)-7-chloro-2-methyl-4-[(5-methyl-2-furyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2R)-7-chloro-2-methyl-4-[(5-met…

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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 1.86 -37.29 1 3 1 27 292.786 2 ↓

Analogs

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Popular Name: (2S)-7-chloro-2-methyl-4-[(5-methyl-2-furyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (2S)-7-chloro-2-methyl-4-[(5-met…

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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 1.99 -37.41 1 3 1 27 292.786 2 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-furyl)propan-2-amine (1R,2R)-1-(3,5-dihydro-2H-1,4-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 5.1 -45.69 3 4 1 53 287.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.77 -5.43 2 4 0 52 286.375 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-furyl)propan-2-amine (1S,2R)-1-(3,5-dihydro-2H-1,4-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 5.27 -47.68 3 4 1 53 287.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.66 -5.35 2 4 0 52 286.375 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-furyl)propan-2-amine (1R,2S)-1-(3,5-dihydro-2H-1,4-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 5.3 -46.04 3 4 1 53 287.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.93 -6.23 2 4 0 52 286.375 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(5-methyl-2-furyl)propan-2-amine (1S,2S)-1-(3,5-dihydro-2H-1,4-be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.88 5.06 -46.38 3 4 1 53 287.383 3 ↓
Hi High (pH 8-9.5) 1.88 4.74 -5.16 2 4 0 52 286.375 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)propan-2-amine (1S,2S)-1-(3,5-dihydro-2H-1,4-be…

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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 4.25 -46.33 3 4 1 53 273.356 3 ↓
Hi High (pH 8-9.5) 1.66 3.91 -5.27 2 4 0 52 272.348 3 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)propan-2-amine (1S,2R)-1-(3,5-dihydro-2H-1,4-be…

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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 4.19 -46.82 3 4 1 53 273.356 3 ↓
Hi High (pH 8-9.5) 1.66 4.12 -5.91 2 4 0 52 272.348 3 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)propan-2-amine (1R,2S)-1-(3,5-dihydro-2H-1,4-be…

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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 4.15 -46.43 3 4 1 53 273.356 3 ↓
Hi High (pH 8-9.5) 1.66 3.78 -5.05 2 4 0 52 272.348 3 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)propan-2-amine (1R,2R)-1-(3,5-dihydro-2H-1,4-be…

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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 4.27 -45.68 3 4 1 53 273.356 3 ↓
Hi High (pH 8-9.5) 1.66 3.95 -4.8 2 4 0 52 272.348 3 ↓

Analogs

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Popular Name: (1S,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)butan-2-amine (1S,2S)-1-(3,5-dihydro-2H-1,4-be…

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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 5.11 -45.9 3 4 1 53 287.383 4 ↓
Hi High (pH 8-9.5) 2.19 4.78 -5.59 2 4 0 52 286.375 4 ↓

Analogs

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Popular Name: (1S,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)butan-2-amine (1S,2R)-1-(3,5-dihydro-2H-1,4-be…

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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 5.01 -46.11 3 4 1 53 287.383 4 ↓
Hi High (pH 8-9.5) 2.19 4.6 -4.96 2 4 0 52 286.375 4 ↓

Analogs

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Popular Name: (1R,2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)butan-2-amine (1R,2S)-1-(3,5-dihydro-2H-1,4-be…

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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 4.93 -46.04 3 4 1 53 287.383 4 ↓
Hi High (pH 8-9.5) 2.19 4.32 -5.65 2 4 0 52 286.375 4 ↓

Analogs

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Popular Name: (1R,2R)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(2-furyl)butan-2-amine (1R,2R)-1-(3,5-dihydro-2H-1,4-be…

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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 5.14 -45.31 3 4 1 53 287.383 4 ↓
Hi High (pH 8-9.5) 2.19 4.84 -4.99 2 4 0 52 286.375 4 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-furyl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-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) 1.25 3.67 -48.76 3 4 1 53 259.329 3 ↓
Hi High (pH 8-9.5) 1.25 3.32 -5.25 2 4 0 52 258.321 3 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(2-furyl)ethanamine (2R)-2-(3,5-dihydro-2H-1,4-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) 1.25 3.77 -48.58 3 4 1 53 259.329 3 ↓
Hi High (pH 8-9.5) 1.25 2.95 -6.05 2 4 0 52 258.321 3 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methyl-2-furyl)ethanamine (2R)-2-(3,5-dihydro-2H-1,4-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) 1.48 4.59 -48.62 3 4 1 53 273.356 3 ↓
Hi High (pH 8-9.5) 1.48 3.72 -6.36 2 4 0 52 272.348 3 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methyl-2-furyl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-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) 1.48 4.5 -48.9 3 4 1 53 273.356 3 ↓
Hi High (pH 8-9.5) 1.48 4.06 -5.57 2 4 0 52 272.348 3 ↓

Analogs

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Popular Name: (2R)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-ethyl-2-furyl)ethanamine (2R)-2-(3,5-dihydro-2H-1,4-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) 2.05 5.37 -48.62 3 4 1 53 287.383 4 ↓
Hi High (pH 8-9.5) 2.05 4.5 -6.21 2 4 0 52 286.375 4 ↓

Analogs

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Popular Name: (2S)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-ethyl-2-furyl)ethanamine (2S)-2-(3,5-dihydro-2H-1,4-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) 2.05 5.28 -48.7 3 4 1 53 287.383 4 ↓
Hi High (pH 8-9.5) 2.05 4.84 -5.36 2 4 0 52 286.375 4 ↓

Analogs

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Popular Name: (2S)-2-(4,5-dibromo-2-furyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-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) 2.92 4.94 -54.44 3 4 1 53 417.121 3 ↓
Hi High (pH 8-9.5) 2.92 4.27 -6.14 2 4 0 52 416.113 3 ↓

Analogs

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Popular Name: (2R)-2-(4,5-dibromo-2-furyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-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) 2.92 5.1 -54.26 3 4 1 53 417.121 3 ↓
Hi High (pH 8-9.5) 2.92 4.74 -4.96 2 4 0 52 416.113 3 ↓

Analogs

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Popular Name: (2S)-2-(5-bromo-2-furyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2S)-2-(5-bromo-2-furyl)-2-(3,5-…

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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) 2.19 4.41 -51.82 3 4 1 53 338.225 3 ↓
Hi High (pH 8-9.5) 2.19 4.06 -5.23 2 4 0 52 337.217 3 ↓

Analogs

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Popular Name: (2R)-2-(5-bromo-2-furyl)-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (2R)-2-(5-bromo-2-furyl)-2-(3,5-…

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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) 2.19 4.5 -51.57 3 4 1 53 338.225 3 ↓
Hi High (pH 8-9.5) 2.19 3.68 -6.32 2 4 0 52 337.217 3 ↓

Analogs

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Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)furan-2-carboxylic 5-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.08 8.22 -64.88 1 5 0 67 273.288 3 ↓
Mid Mid (pH 6-8) 2.08 6.13 -51.21 0 5 -1 66 272.28 3 ↓

Analogs

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Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methyl-furan-3-carboxylic 5-(3,5-dihydro-2H-1,4-benzoxazep…

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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 8.75 -63.31 1 5 0 67 287.315 3 ↓
Mid Mid (pH 6-8) 1.99 6.67 -50.33 0 5 -1 66 286.307 3 ↓

Analogs

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Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-methyl-furan-2-carboxylic 5-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 2.46 8.93 -64.77 1 5 0 67 287.315 3 ↓
Mid Mid (pH 6-8) 2.46 6.84 -51.59 0 5 -1 66 286.307 3 ↓

Analogs

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Popular Name: 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)furan-3-carboxylic 5-(3,5-dihydro-2H-1,4-benzoxazep…

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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) 1.77 7.96 -63.68 1 5 0 67 273.288 3 ↓
Mid Mid (pH 6-8) 1.77 5.88 -49.84 0 5 -1 66 272.28 3 ↓

Analogs

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Popular Name: [5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-furyl]methanamine [5-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.69 5.53 -98.55 4 4 2 54 260.337 3 ↓
Mid Mid (pH 6-8) 1.69 3.43 -47.28 3 4 1 53 259.329 3 ↓

Analogs

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Popular Name: [5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methyl-3-furyl]methanamine [5-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.60 6.31 -98.76 4 4 2 54 274.364 3 ↓
Hi High (pH 8-9.5) 1.60 3.79 -6.13 2 4 0 52 272.348 3 ↓
Mid Mid (pH 6-8) 1.60 4.2 -46.82 3 4 1 53 273.356 3 ↓

Analogs

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Popular Name: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-furyl]-N-methyl-methanamine 1-[2-(3,5-dihydro-2H-1,4-benzoxa…

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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) 1.75 6.91 -110.81 3 4 2 43 274.364 4 ↓
Mid Mid (pH 6-8) 1.75 4.81 -44.01 2 4 1 42 273.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methyl-3-furyl]-N-methyl-methanamine 1-[5-(3,5-dihydro-2H-1,4-benzoxa…

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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) 1.98 8.18 -94.04 3 4 2 43 288.391 4 ↓
Mid Mid (pH 6-8) 1.98 6.08 -41.53 2 4 1 42 287.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-furyl]-N-methyl-methanamine 1-[5-(3,5-dihydro-2H-1,4-benzoxa…

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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) 2.06 7.41 -93.63 3 4 2 43 274.364 4 ↓
Mid Mid (pH 6-8) 2.06 5.3 -41.87 2 4 1 42 273.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-furyl]methyl]ethanamine N-[[5-(3,5-dihydro-2H-1,4-benzox…

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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) 2.44 8.27 -93.49 3 4 2 43 288.391 5 ↓
Mid Mid (pH 6-8) 2.44 6.15 -40.88 2 4 1 42 287.383 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-methyl-2-furyl]-N-methyl-methanamine 1-[5-(3,5-dihydro-2H-1,4-benzoxa…

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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) 2.44 8.03 -93.52 3 4 2 43 288.391 4 ↓
Mid Mid (pH 6-8) 2.44 5.92 -41.83 2 4 1 42 287.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-methyl-2-furyl]methanamine [5-(3,5-dihydro-2H-1,4-benzoxaze…

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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 6.16 -98.66 4 4 2 54 274.364 3 ↓
Mid Mid (pH 6-8) 2.07 4.04 -47.47 3 4 1 53 273.356 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-furyl]methanamine [5-(3,5-dihydro-2H-1,4-benzoxaze…

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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) 1.38 5.36 -98.94 4 4 2 54 260.337 3 ↓
Hi High (pH 8-9.5) 1.38 2.86 -6.41 2 4 0 52 258.321 3 ↓
Mid Mid (pH 6-8) 1.38 3.26 -47.87 3 4 1 53 259.329 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-furyl]-N-methyl-methanamine 1-[5-(3,5-dihydro-2H-1,4-benzoxa…

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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) 1.75 7.24 -96.19 3 4 2 43 274.364 4 ↓
Mid Mid (pH 6-8) 1.75 5.13 -42.79 2 4 1 42 273.356 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-furyl]methyl]ethanamine N-[[5-(3,5-dihydro-2H-1,4-benzox…

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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) 2.13 8.1 -96.02 3 4 2 43 288.391 5 ↓
Mid Mid (pH 6-8) 2.13 5.99 -42.04 2 4 1 42 287.383 5 ↓

Parameters Provided:

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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 = 67690 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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