| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 11th, 2009 | 20 | Yes |
Popular Name: N'-[3-[3-(ethylamino)propylamino]propyl]-N-[(2S)-2-methylbutyl]propane-1,3-diamine N'-[3-[3-(ethylamino)propylamino…
| 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) | 0.86 | 6.9 | -276.87 | 8 | 4 | 4 | 66 | 290.54 | 16 | ↓ |
| Hi High (pH 8-9.5) | 0.86 | 4.03 | -90.8 | 6 | 4 | 2 | 57 | 288.524 | 16 | ↓ |
| Hi High (pH 8-9.5) | 0.86 | 4.03 | -88.47 | 6 | 4 | 2 | 57 | 288.524 | 16 | ↓ |
| Mid Mid (pH 6-8) | 0.86 | 5.43 | -165.62 | 7 | 4 | 3 | 62 | 289.532 | 16 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80878-2-O | NCI-H157 (Non-small Cell Lung Carcinoma Cells) (cluster #2 Of 2), Other | Other | 1300 | 0.41 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z80878 | Z80878 | NCI-H157 (Non-small Cell Lung Carcinoma Cells) | 1300 | 0.41 | Functional ≤ 10μM |
