UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

19723330
19723330

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD13561503 MFCD13561503

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8 -103.86 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 2.83 6.62 -30.94 2 2 1 16 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MFCD13561503 MFCD13561503

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.88 -106.28 3 2 2 21 226.408 4 ↓
Hi High (pH 8-9.5) 2.83 6.46 -32.46 2 2 1 16 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(3S)-1-ethyl-3-piperidyl]ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1R)-1-[(3S)-1-ethyl-3-piperi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.64 -105.08 3 2 2 21 308.432 5 ↓
Hi High (pH 8-9.5) 3.83 8.71 -33 2 2 1 16 307.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(3R)-1-ethyl-3-piperidyl]ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1R)-1-[(3R)-1-ethyl-3-piperi…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 9.93 -99.71 3 2 2 21 308.432 5 ↓
Hi High (pH 8-9.5) 3.83 9.39 -32.66 2 2 1 16 307.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1S)-1-[(3R)-1-methyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.46 9.25 -99.9 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.46 8.5 -36.06 2 2 1 16 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1R)-1-[(3R)-1-methyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.46 9.06 -103.57 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.46 8.22 -34.22 2 2 1 16 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[(3S)-1-methyl-3-piperidyl]ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1S)-1-[(3S)-1-methyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.46 9.32 -99.32 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.46 8.62 -35.45 2 2 1 16 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[(3S)-1-methyl-3-piperidyl]ethyl]-4-(trifluoromethyl)cyclohexanamine N-[(1R)-1-[(3S)-1-methyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.46 8.97 -104.7 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.46 8.06 -34.1 2 2 1 16 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-[(3S)-1-ethyl-3-piperidyl]ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1R)-1-[(3S)-1-ethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.30 10.02 -95.05 3 2 2 21 308.432 5 ↓
Hi High (pH 8-9.5) 4.30 9.35 -32.79 2 2 1 16 307.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-[(3R)-1-ethyl-3-piperidyl]ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1R)-1-[(3R)-1-ethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.30 10.12 -93.4 3 2 2 21 308.432 5 ↓
Hi High (pH 8-9.5) 4.30 9.42 -32.19 2 2 1 16 307.424 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1S)-1-[(3R)-1-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.93 9.3 -93.57 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.93 8.54 -32.99 2 2 1 16 293.397 4 ↓
Mid Mid (pH 6-8) 3.93 6.9 -32.38 2 2 1 20 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-[(3R)-1-methyl-3-piperidyl]ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1R)-1-[(3R)-1-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.93 9.47 -92.97 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.93 8.77 -33.19 2 2 1 16 293.397 4 ↓
Mid Mid (pH 6-8) 3.93 6.95 -33.03 2 2 1 20 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1-[(3S)-1-methyl-3-piperidyl]ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1S)-1-[(3S)-1-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.93 9.26 -92.86 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.93 8.65 -33.32 2 2 1 16 293.397 4 ↓
Mid Mid (pH 6-8) 3.93 6.92 -33.36 2 2 1 20 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1-[(3S)-1-methyl-3-piperidyl]ethyl]-2-(trifluoromethyl)cyclohexanamine (1R,2S)-N-[(1R)-1-[(3S)-1-methyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.93 9.37 -94.69 3 2 2 21 294.405 4 ↓
Hi High (pH 8-9.5) 3.93 8.7 -33.85 2 2 1 16 293.397 4 ↓
Mid Mid (pH 6-8) 3.93 7.09 -32.42 2 2 1 20 293.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3R)-1-methyl-3-piperidyl]methylamino]cyclohexanecarbonitrile (1S,2R)-2-[[(3R)-1-methyl-3-pipe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.72 -39.2 2 3 1 40 236.383 3 ↓
Mid Mid (pH 6-8) 2.46 7.77 -108.05 3 3 2 45 237.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[[(3S)-1-methyl-3-piperidyl]methylamino]cyclohexanecarbonitrile (1S,2R)-2-[[(3S)-1-methyl-3-pipe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.84 -40.47 2 3 1 40 236.383 3 ↓
Mid Mid (pH 6-8) 2.46 7.78 -109.77 3 3 2 45 237.391 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-ethyl-3-piperidyl]methyl]-N-methyl-cyclohexanamine N-[[(3S)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.03 8.16 -94.63 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.03 6.81 -32.11 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.03 6.42 -36.34 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-ethyl-3-piperidyl]methyl]-N-methyl-cyclohexanamine N-[[(3R)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.03 8.3 -103.66 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.03 6.98 -32.04 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.03 6.23 -35.8 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3S)-3-methyl-3-piperidyl]methyl]cyclohexanamine N-methyl-N-[[(3S)-3-methyl-3-pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.83 -94.97 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.70 6.35 -32.89 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.70 5.85 -36.13 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine N-methyl-N-[[(3R)-3-methyl-3-pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.74 -95.11 3 2 2 21 226.408 3 ↓
Hi High (pH 8-9.5) 2.70 6.68 -31.92 2 2 1 16 225.4 3 ↓
Mid Mid (pH 6-8) 2.70 6.16 -36.62 2 2 1 20 225.4 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3S)-3-propyl-3-piperidyl]methyl]cyclohexanamine N-methyl-N-[[(3S)-3-propyl-3-pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.59 8.87 -104.3 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 3.59 6.95 -36.14 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-N-[[(3R)-3-propyl-3-piperidyl]methyl]cyclohexanamine N-methyl-N-[[(3R)-3-propyl-3-pip…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.59 8.95 -102.93 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 3.59 7.43 -36.28 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(3S)-3-ethyl-3-piperidyl]methyl]cyclohexanamine N-ethyl-N-[[(3S)-3-ethyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.41 8.36 -93.74 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 3.41 6.98 -36.07 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(3R)-3-ethyl-3-piperidyl]methyl]cyclohexanamine N-ethyl-N-[[(3R)-3-ethyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.41 8.49 -99.58 3 2 2 21 254.462 5 ↓
Mid Mid (pH 6-8) 3.41 6.98 -37.63 2 2 1 20 253.454 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine N-ethyl-N-[[(3R)-3-methyl-3-pipe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.12 -94.31 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.08 6.94 -29.86 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.08 6.48 -36.4 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethyl-N-[[(3S)-3-methyl-3-piperidyl]methyl]cyclohexanamine N-ethyl-N-[[(3S)-3-methyl-3-pipe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.29 -95.66 3 2 2 21 240.435 4 ↓
Hi High (pH 8-9.5) 3.08 5.7 -30.55 2 2 1 16 239.427 4 ↓
Mid Mid (pH 6-8) 3.08 6.88 -35.93 2 2 1 20 239.427 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-ethyl-3-piperidyl]methyl]cyclohexanamine N-[[(3S)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.79 6.59 -98.93 4 2 2 33 226.408 4 ↓
Hi High (pH 8-9.5) 2.79 5.23 -36.33 3 2 1 29 225.4 4 ↓
Hi High (pH 8-9.5) 2.79 5.65 -36.23 3 2 1 29 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-ethyl-3-piperidyl]methyl]cyclohexanamine N-[[(3R)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.79 6.56 -106.09 4 2 2 33 226.408 4 ↓
Hi High (pH 8-9.5) 2.79 5.67 -37.85 3 2 1 29 225.4 4 ↓
Hi High (pH 8-9.5) 2.79 5.24 -36.48 3 2 1 29 225.4 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-methyl-3-piperidyl]methyl]cyclohexanamine N-[[(3S)-3-methyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.14 -98.93 4 2 2 33 212.381 3 ↓
Hi High (pH 8-9.5) 2.46 5.12 -36 3 2 1 29 211.373 3 ↓
Hi High (pH 8-9.5) 2.46 4.82 -36.3 3 2 1 29 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine N-[[(3R)-3-methyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.14 -98.97 4 2 2 33 212.381 3 ↓
Hi High (pH 8-9.5) 2.46 4.99 -35.84 3 2 1 29 211.373 3 ↓
Hi High (pH 8-9.5) 2.46 5.11 -36.15 3 2 1 29 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-propyl-3-piperidyl]methyl]cyclohexanamine N-[[(3S)-3-propyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.35 7.34 -100.97 4 2 2 33 240.435 5 ↓
Hi High (pH 8-9.5) 3.35 6.43 -36.95 3 2 1 29 239.427 5 ↓
Hi High (pH 8-9.5) 3.35 5.99 -37.08 3 2 1 29 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-propyl-3-piperidyl]methyl]cyclohexanamine N-[[(3R)-3-propyl-3-piperidyl]me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.35 7.32 -107.82 4 2 2 33 240.435 5 ↓
Hi High (pH 8-9.5) 3.35 5.99 -36.87 3 2 1 29 239.427 5 ↓
Hi High (pH 8-9.5) 3.35 6.43 -38.13 3 2 1 29 239.427 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3S)-3-ethyl-3-piperidyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[(3S)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.81 8.77 -95.52 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 2.81 7.03 -36.27 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 2.81 7.42 -32.7 2 2 1 16 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[(3R)-3-ethyl-3-piperidyl]methyl]-N,4-dimethyl-cyclohexanamine N-[[(3R)-3-ethyl-3-piperidyl]met…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.81 8.91 -105.04 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 2.81 6.84 -35.89 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 2.81 7.59 -32.61 2 2 1 16 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine N,4-dimethyl-N-[[(3R)-3-methyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.39 -95.92 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.47 7.31 -32.42 2 2 1 16 239.427 3 ↓
Hi High (pH 8-9.5) 2.47 6.35 -36.52 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(3S)-3-methyl-3-piperidyl]methyl]cyclohexanamine N,4-dimethyl-N-[[(3S)-3-methyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.45 -96.04 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.47 6.43 -36.75 2 2 1 20 239.427 3 ↓
Hi High (pH 8-9.5) 2.47 7.12 -32.89 2 2 1 16 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(3S)-3-propyl-3-piperidyl]methyl]cyclohexanamine N,4-dimethyl-N-[[(3S)-3-propyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.37 9.48 -105.23 3 2 2 21 268.489 5 ↓
Hi High (pH 8-9.5) 3.37 7.56 -36.13 2 2 1 20 267.481 5 ↓
Hi High (pH 8-9.5) 3.37 8.18 -33.2 2 2 1 16 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,4-dimethyl-N-[[(3R)-3-propyl-3-piperidyl]methyl]cyclohexanamine N,4-dimethyl-N-[[(3R)-3-propyl-3…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.37 9.56 -104.04 3 2 2 21 268.489 5 ↓
Hi High (pH 8-9.5) 3.37 8.04 -36.37 2 2 1 20 267.481 5 ↓
Hi High (pH 8-9.5) 3.37 8.22 -33.21 2 2 1 16 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[(3S)-3-ethyl-3-piperidyl]methyl]-N,3-dimethyl-cyclohexanamine (1R,3S)-N-[[(3S)-3-ethyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.04 8.77 -95.6 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.04 7.42 -32.61 2 2 1 16 253.454 4 ↓
Mid Mid (pH 6-8) 3.04 7.03 -36.3 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N-[[(3R)-3-ethyl-3-piperidyl]methyl]-N,3-dimethyl-cyclohexanamine (1R,3S)-N-[[(3R)-3-ethyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.04 8.9 -104.79 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.04 7.59 -32.53 2 2 1 16 253.454 4 ↓
Mid Mid (pH 6-8) 3.04 6.84 -36.03 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-N,3-dimethyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine (1S,3R)-N,3-dimethyl-N-[[(3R)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.39 -95.99 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.71 7.31 -32.48 2 2 1 16 239.427 3 ↓
Mid Mid (pH 6-8) 2.71 6.6 -36.64 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-N,3-dimethyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine (1S,3S)-N,3-dimethyl-N-[[(3R)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.13 -96.01 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.71 7.07 -32.25 2 2 1 16 239.427 3 ↓
Mid Mid (pH 6-8) 2.71 6.36 -36.86 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-N,3-dimethyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine (1R,3R)-N,3-dimethyl-N-[[(3R)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.13 -96.08 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.71 7.07 -32.26 2 2 1 16 239.427 3 ↓
Mid Mid (pH 6-8) 2.71 6.52 -36.48 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N,3-dimethyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine (1R,3S)-N,3-dimethyl-N-[[(3R)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.35 -96.14 3 2 2 21 240.435 3 ↓
Hi High (pH 8-9.5) 2.71 7.3 -32.45 2 2 1 16 239.427 3 ↓
Mid Mid (pH 6-8) 2.71 6.77 -36.46 2 2 1 20 239.427 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N,3-dimethyl-N-[[(3S)-3-propyl-3-piperidyl]methyl]cyclohexanamine (1R,3S)-N,3-dimethyl-N-[[(3S)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.60 9.52 -97.47 3 2 2 21 268.489 5 ↓
Hi High (pH 8-9.5) 3.60 7.78 -37.02 2 2 1 20 267.481 5 ↓
Hi High (pH 8-9.5) 3.60 8.19 -33.14 2 2 1 16 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-N,3-dimethyl-N-[[(3R)-3-propyl-3-piperidyl]methyl]cyclohexanamine (1R,3S)-N,3-dimethyl-N-[[(3R)-3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.60 9.67 -106.44 3 2 2 21 268.489 5 ↓
Hi High (pH 8-9.5) 3.60 8.35 -32.92 2 2 1 16 267.481 5 ↓
Hi High (pH 8-9.5) 3.60 7.59 -36.63 2 2 1 20 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[[(3R)-3-ethyl-3-piperidyl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[(3R)-3-ethyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.49 9.23 -103.43 3 2 2 21 268.489 5 ↓
Hi High (pH 8-9.5) 3.49 7.5 -37.68 2 2 1 20 267.481 5 ↓
Hi High (pH 8-9.5) 3.49 7.87 -33.29 2 2 1 16 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-[[(3S)-3-ethyl-3-piperidyl]methyl]-N-methyl-cyclohexanamine 4-ethyl-N-[[(3S)-3-ethyl-3-piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.49 9.14 -104.73 3 2 2 21 268.489 5 ↓
Hi High (pH 8-9.5) 3.49 7.85 -33.13 2 2 1 16 267.481 5 ↓
Hi High (pH 8-9.5) 3.49 7.34 -36.02 2 2 1 20 267.481 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-methyl-N-[[(3R)-3-methyl-3-piperidyl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(3R)-3-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.16 9.03 -96.27 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.16 7.96 -32.64 2 2 1 16 253.454 4 ↓
Hi High (pH 8-9.5) 3.16 7 -36.64 2 2 1 20 253.454 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-N-methyl-N-[[(3S)-3-methyl-3-piperidyl]methyl]cyclohexanamine 4-ethyl-N-methyl-N-[[(3S)-3-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.16 8.85 -97.16 3 2 2 21 254.462 4 ↓
Hi High (pH 8-9.5) 3.16 6.85 -36.52 2 2 1 20 253.454 4 ↓
Hi High (pH 8-9.5) 3.16 7.52 -33.41 2 2 1 16 253.454 4 ↓

Parameters Provided:

ring.id = 47304
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 = 47304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=47304&filter.purchasability=annotated

Embed Link to Results