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| SMILES: | O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)CC(=O)NCc1ccccc1 |
| InChI: | InChI=1/C25H30N2O4/c28-23(26-15-18-6-2-1-3-7-18)16-27-13-12-25(29)11-5-4-8-20(25)24(27)19-9-10-21-22(14-19)31-17-30-21/h1-3,6-7,9-10,14,20,24,29H,4-5,8,11-13,15-17H2,(H,26,28)/t20-,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.203 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.525 g/mol | logS: -4.64567 | SlogP: 3.7617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0874923 | Sterimol/B1: 2.9881 | Sterimol/B2: 4.95092 | Sterimol/B3: 5.8249 | |||
| Sterimol/B4: 7.75103 | Sterimol/L: 17.1766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.416 | Positive charged surface: 483.952 | Negative charged surface: 213.464 | Volume: 407.5 | |||
| Hydrophobic surface: 564.329 | Hydrophilic surface: 133.087 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
