UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(2-chloro-5-nitro-phenyl)methyl]cycloheptanamine N-[(2-chloro-5-nitro-phenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.47 9.26 -44.42 2 4 1 62 283.779 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(2,4-dichlorophenyl)propyl]cycloheptanamine N-[(1S)-1-(2,4-dichlorophenyl)pr…

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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) 5.35 10.17 -39.02 2 1 1 17 301.281 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(2,4-dichlorophenyl)propyl]cycloheptanamine N-[(1R)-1-(2,4-dichlorophenyl)pr…

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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) 5.35 10.16 -38.17 2 1 1 17 301.281 4 ↓

Analogs

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Popular Name: 2-[(1R)-1-(cycloheptylamino)ethyl]-4-methyl-phenol 2-[(1R)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.83 6.63 -37.19 3 2 1 37 248.39 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-(cycloheptylamino)ethyl]-4-methyl-phenol 2-[(1S)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.83 6.66 -37.88 3 2 1 37 248.39 3 ↓

Analogs

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Popular Name: 4-[(cycloheptylamino)methyl]phenol 4-[(cycloheptylamino)methyl]phenol

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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) 3.43 5.29 -43.58 3 2 1 37 220.336 3 ↓
Hi High (pH 8-9.5) 3.43 6.07 -63.57 2 2 0 40 219.328 3 ↓

Analogs

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Popular Name: 4-[(cycloheptylamino)methyl]-2-methoxy-phenol 4-[(cycloheptylamino)methyl]-2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 5.28 -47.79 3 3 1 46 250.362 4 ↓
Hi High (pH 8-9.5) 3.25 6.22 -67.57 2 3 0 49 249.354 4 ↓

Analogs

34991446
34991446
34991447
34991447

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Popular Name: 2-bromo-4-[(cycloheptylamino)methyl]-6-methoxy-phenol 2-bromo-4-[(cycloheptylamino)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) 4.21 6.1 -48.89 3 3 1 46 329.258 4 ↓
Mid Mid (pH 6-8) 4.21 6.86 -61.93 2 3 0 49 328.25 4 ↓

Analogs

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Popular Name: 4-[(cycloheptylamino)methyl]-2-ethoxy-phenol 4-[(cycloheptylamino)methyl]-2-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) 3.62 6.2 -47.95 3 3 1 46 264.389 5 ↓

Analogs

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Popular Name: 5-[(cycloheptylamino)methyl]-2-methoxy-phenol 5-[(cycloheptylamino)methyl]-2-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.25 5.28 -49.32 3 3 1 46 250.362 4 ↓
Hi High (pH 8-9.5) 3.25 6.23 -59.92 2 3 0 49 249.354 4 ↓

Analogs

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Popular Name: 4-[(cycloheptylamino)methyl]benzene-1,2-diol 4-[(cycloheptylamino)methyl]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) 2.94 3.31 -48.03 4 3 1 57 236.335 3 ↓
Hi High (pH 8-9.5) 2.94 4.12 -71.12 3 3 0 60 235.327 3 ↓
Hi High (pH 8-9.5) 2.94 4.26 -52.8 3 3 0 60 235.327 3 ↓

Analogs

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Popular Name: 2-[4-[(cycloheptylamino)methyl]phenoxy]acetamide 2-[4-[(cycloheptylamino)methyl]p…

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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 5.54 -54.82 4 4 1 69 277.388 6 ↓

Analogs

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Popular Name: 3-[(cycloheptylamino)methyl]benzonitrile 3-[(cycloheptylamino)methyl]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) 3.64 8.53 -50.42 2 2 1 40 229.347 3 ↓

Analogs

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Popular Name: 2-[(cycloheptylamino)methyl]phenol 2-[(cycloheptylamino)methyl]phenol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.85 5.64 -45.82 3 2 1 37 220.336 3 ↓
Hi High (pH 8-9.5) 3.85 6.15 -31.13 2 2 0 40 219.328 3 ↓

Analogs

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Popular Name: 4-[(cycloheptylamino)methyl]benzene-1,3-diol 4-[(cycloheptylamino)methyl]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) 3.34 2.48 -41.25 4 3 1 57 236.335 3 ↓
Hi High (pH 8-9.5) 3.34 3.26 -32.87 3 3 0 60 235.327 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(cycloheptylamino)ethyl]phenol 4-[(1R)-1-(cycloheptylamino)ethy…

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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) 3.99 5.99 -41.47 3 2 1 37 234.363 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(cycloheptylamino)ethyl]phenol 4-[(1S)-1-(cycloheptylamino)ethy…

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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) 3.99 5.9 -41.09 3 2 1 37 234.363 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(cycloheptylamino)ethyl]benzonitrile 4-[(1R)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.22 9.24 -50.04 2 2 1 40 243.374 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(cycloheptylamino)ethyl]benzonitrile 4-[(1S)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.22 9.15 -49.37 2 2 1 40 243.374 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-(cycloheptylamino)ethyl]phenol 2-[(1R)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.41 6.03 -37.33 3 2 1 37 234.363 3 ↓
Hi High (pH 8-9.5) 4.41 6.82 -46.6 2 2 0 40 233.355 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-(cycloheptylamino)ethyl]phenol 2-[(1S)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.41 5.93 -37.94 3 2 1 37 234.363 3 ↓
Hi High (pH 8-9.5) 4.41 6.72 -46.04 2 2 0 40 233.355 3 ↓

Analogs

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Popular Name: 2-[(cycloheptylamino)methyl]-6-ethoxy-phenol 2-[(cycloheptylamino)methyl]-6-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) 3.83 6.55 -47.9 3 3 1 46 264.389 5 ↓
Hi High (pH 8-9.5) 3.83 7.18 -33.51 2 3 0 49 263.381 5 ↓

Analogs

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Popular Name: 2-[(cycloheptylamino)methyl]-6-methoxy-phenol 2-[(cycloheptylamino)methyl]-6-m…

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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) 3.45 5.64 -48.15 3 3 1 46 250.362 4 ↓
Hi High (pH 8-9.5) 3.45 6.28 -33.53 2 3 0 49 249.354 4 ↓

Analogs

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Popular Name: 4-[(1R)-1-(cycloheptylamino)ethyl]benzene-1,3-diol 4-[(1R)-1-(cycloheptylamino)ethy…

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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) 3.90 3.17 -40.76 4 3 1 57 250.362 3 ↓
Hi High (pH 8-9.5) 3.90 3.96 -47.05 3 3 0 60 249.354 3 ↓

Analogs

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Popular Name: 4-[(1S)-1-(cycloheptylamino)ethyl]benzene-1,3-diol 4-[(1S)-1-(cycloheptylamino)ethy…

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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) 3.90 3.06 -41.38 4 3 1 57 250.362 3 ↓
Hi High (pH 8-9.5) 3.90 3.84 -46.65 3 3 0 60 249.354 3 ↓

Analogs

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Popular Name: 4-[(cycloheptylamino)methyl]benzonitrile 4-[(cycloheptylamino)methyl]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) 3.66 8.55 -52.2 2 2 1 40 229.347 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-(cycloheptylamino)ethyl]benzene-1,4-diol 2-[(1R)-1-(cycloheptylamino)ethy…

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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) 3.90 3.14 -37.56 4 3 1 57 250.362 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-(cycloheptylamino)ethyl]benzene-1,4-diol 2-[(1S)-1-(cycloheptylamino)ethy…

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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) 3.90 3.26 -37.91 4 3 1 57 250.362 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-(cycloheptylamino)ethyl]-4-methoxy-phenol 2-[(1R)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 5.34 -37.04 3 3 1 46 264.389 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-(cycloheptylamino)ethyl]-4-methoxy-phenol 2-[(1S)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 5.23 -37.7 3 3 1 46 264.389 4 ↓

Analogs

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Popular Name: 3-[(1R)-1-(cycloheptylamino)ethyl]phenol 3-[(1R)-1-(cycloheptylamino)ethy…

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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) 3.96 5.98 -43.5 3 2 1 37 234.363 3 ↓
Hi High (pH 8-9.5) 3.96 6.76 -60.69 2 2 0 40 233.355 3 ↓

Analogs

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Popular Name: 3-[(1S)-1-(cycloheptylamino)ethyl]phenol 3-[(1S)-1-(cycloheptylamino)ethy…

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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) 3.96 5.99 -43.58 3 2 1 37 234.363 3 ↓
Hi High (pH 8-9.5) 3.96 6.79 -60.77 2 2 0 40 233.355 3 ↓

Analogs

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Popular Name: 4-[(1R)-1-(cycloheptylamino)ethyl]-2-methoxy-phenol 4-[(1R)-1-(cycloheptylamino)ethy…

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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) 3.81 6.18 -42.59 3 3 1 46 264.389 4 ↓

Analogs

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Popular Name: 4-[(1S)-1-(cycloheptylamino)ethyl]-2-methoxy-phenol 4-[(1S)-1-(cycloheptylamino)ethy…

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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) 3.81 6.14 -43.11 3 3 1 46 264.389 4 ↓

Analogs

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Popular Name: N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cycloheptanamine N-[(1R)-1-(4-methylsulfonylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 6.39 -52.48 2 3 1 51 296.456 4 ↓

Analogs

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Popular Name: N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cycloheptanamine N-[(1S)-1-(4-methylsulfonylpheny…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.34 6.41 -51.08 2 3 1 51 296.456 4 ↓

Analogs

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Popular Name: 3-[(cycloheptylamino)methyl]phenol 3-[(cycloheptylamino)methyl]phenol

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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) 3.40 5.27 -41.21 3 2 1 37 220.336 3 ↓
Hi High (pH 8-9.5) 3.40 6.06 -56.99 2 2 0 40 219.328 3 ↓

Analogs

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Popular Name: N-[(2-bromophenyl)methyl]cycloheptanamine N-[(2-bromophenyl)methyl]cyclohe…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.67 8.73 -34.81 2 1 1 17 283.233 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-(cycloheptylamino)ethyl]-5-methoxy-phenol 2-[(1R)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 5.35 -40.31 3 3 1 46 264.389 4 ↓
Hi High (pH 8-9.5) 4.44 6.14 -50.51 2 3 0 49 263.381 4 ↓

Analogs

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Popular Name: 2-[(1S)-1-(cycloheptylamino)ethyl]-5-methoxy-phenol 2-[(1S)-1-(cycloheptylamino)ethy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.44 5.26 -40.94 3 3 1 46 264.389 4 ↓
Hi High (pH 8-9.5) 4.44 6.03 -50.06 2 3 0 49 263.381 4 ↓

Analogs

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Popular Name: 2-[(cycloheptylamino)methyl]-4-methoxy-phenol 2-[(cycloheptylamino)methyl]-4-m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.88 5.06 -46.39 3 3 1 46 250.362 4 ↓
Hi High (pH 8-9.5) 3.88 5.5 -29.94 2 3 0 49 249.354 4 ↓

Analogs

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Popular Name: N-[[2-(dimethylaminomethyl)phenyl]methyl]cycloheptanamine N-[[2-(dimethylaminomethyl)pheny…

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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) 3.66 10.7 -111.29 3 2 2 21 262.441 5 ↓
Hi High (pH 8-9.5) 3.66 9.76 -32.73 2 2 1 20 261.433 5 ↓

Analogs

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Popular Name: (2S)-2-(cycloheptylamino)-2-(4-propoxyphenyl)ethanol (2S)-2-(cycloheptylamino)-2-(4-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 6.59 -37.85 3 3 1 46 292.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cycloheptylamino)-2-(4-propoxyphenyl)ethanol (2R)-2-(cycloheptylamino)-2-(4-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.39 6.62 -37.85 3 3 1 46 292.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(cycloheptylamino)-2-(3-propoxyphenyl)ethanol (2S)-2-(cycloheptylamino)-2-(3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.37 6.58 -36.53 3 3 1 46 292.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(cycloheptylamino)-2-(3-propoxyphenyl)ethanol (2R)-2-(cycloheptylamino)-2-(3-p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.37 6.61 -36.58 3 3 1 46 292.443 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(3-nitrophenyl)methylamino]cycloheptanol (1S,2R)-2-[(3-nitrophenyl)methyl…

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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 5.79 -48.44 3 5 1 83 265.333 4 ↓
Hi High (pH 8-9.5) 2.69 4.57 -8.9 2 5 0 78 264.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(3-nitrophenyl)methylamino]cycloheptanol (1S,2S)-2-[(3-nitrophenyl)methyl…

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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 5.9 -48.15 3 5 1 83 265.333 4 ↓
Hi High (pH 8-9.5) 2.69 4.82 -8.86 2 5 0 78 264.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[(3-nitrophenyl)methylamino]cycloheptanol (1R,2R)-2-[(3-nitrophenyl)methyl…

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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 5.9 -47.42 3 5 1 83 265.333 4 ↓
Hi High (pH 8-9.5) 2.69 4.7 -7.29 2 5 0 78 264.325 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[(3-nitrophenyl)methylamino]cycloheptanol (1R,2S)-2-[(3-nitrophenyl)methyl…

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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 5.79 -50.12 3 5 1 83 265.333 4 ↓
Hi High (pH 8-9.5) 2.69 4.59 -7.85 2 5 0 78 264.325 4 ↓

Parameters Provided:

ring.id = 16001
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 = 16001 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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