| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 14th, 2009 | 21 | Yes |
Popular Name: (1R)-1-(4-ethoxyphenyl)-N'-methyl-N'-(2-pyridylmethyl)ethane-1,2-diamine (1R)-1-(4-ethoxyphenyl)-N'-methy…
| 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) | 0.12 | 4.78 | -41.12 | 3 | 4 | 1 | 53 | 286.399 | 7 | ↓ |
| Hi High (pH 8-9.5) | 0.12 | 4.11 | -6.64 | 2 | 4 | 0 | 51 | 285.391 | 7 | ↓ |
| Mid Mid (pH 6-8) | 0.12 | 5.52 | -102.4 | 4 | 4 | 2 | 54 | 287.407 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 0.12 | 6.78 | -127.93 | 4 | 4 | 2 | 54 | 287.407 | 7 | ↓ |
Popular Name: (1R)-1-(4-methoxyphenyl)-N,N'-dimethyl-N'-(2-pyridylmethyl)ethane-1,2-diamine (1R)-1-(4-methoxyphenyl)-N,N'-di…
| 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 | 5.22 | -45.82 | 2 | 4 | 1 | 42 | 286.399 | 7 | ↓ |
| Hi High (pH 8-9.5) | 1.99 | 3.55 | -6.73 | 1 | 4 | 0 | 37 | 285.391 | 7 | ↓ |
| Mid Mid (pH 6-8) | 1.99 | 5.93 | -90.57 | 3 | 4 | 2 | 43 | 287.407 | 7 | ↓ |
Popular Name: (1S)-1-(4-methoxyphenyl)-N,N'-dimethyl-N'-(2-pyridylmethyl)ethane-1,2-diamine (1S)-1-(4-methoxyphenyl)-N,N'-di…
| 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 | 5.72 | -37.28 | 2 | 4 | 1 | 42 | 286.399 | 7 | ↓ |
| Hi High (pH 8-9.5) | 1.99 | 4 | -6.63 | 1 | 4 | 0 | 37 | 285.391 | 7 | ↓ |
| Mid Mid (pH 6-8) | 1.99 | 6.44 | -92.22 | 3 | 4 | 2 | 43 | 287.407 | 7 | ↓ |
Popular Name: 2-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)ethanamine 2-(4-methoxyphenyl)-N-(pyridin-2…
| 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 | -0.63 | -44.02 | 2 | 3 | 1 | 38 | 243.33 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 2.19 | -0.57 | -115.25 | 3 | 3 | 2 | 39 | 244.338 | 6 | ↓ |
Popular Name: 2-(3,4-dimethoxyphenyl)-N-methyl-N-(2-pyridylmethyl)ethanamine 2-(3,4-dimethoxyphenyl)-N-methyl…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.02 | 8.57 | -44.1 | 1 | 4 | 1 | 36 | 287.383 | 7 | ↓ |
| Lo Low (pH 4.5-6) | 2.02 | 8.83 | -114.57 | 2 | 4 | 2 | 37 | 288.391 | 7 | ↓ |
Popular Name: 1-[(4-ethoxyphenyl)methyl]-4-(2-pyridylmethyl)piperazine 1-[(4-ethoxyphenyl)methyl]-4-(2-…
| 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 | 7.79 | -36.35 | 1 | 4 | 1 | 30 | 312.437 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.29 | 7.73 | -41.15 | 1 | 4 | 1 | 30 | 312.437 | 6 | ↓ |
| Mid Mid (pH 6-8) | 2.29 | 5.41 | -6.62 | 0 | 4 | 0 | 29 | 311.429 | 6 | ↓ |
