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| SMILES: | O(c1cc(ccc1)-c1[nH]c2c(c1CCCCN)c(ccc2C)C(O)=O)c1ccccc1 |
| InChI: | InChI=1/C26H26N2O3/c1-17-13-14-22(26(29)30)23-21(12-5-6-15-27)25(28-24(17)23)18-8-7-11-20(16-18)31-19-9-3-2-4-10-19/h2-4,7-11,13-14,16,28H,5-6,12,15,27H2,1H3,(H,29,30) |
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Potential Energy Epot(MMFF94)=99.6928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.505 g/mol | logS: -6.11247 | SlogP: 5.91519 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0850805 | Sterimol/B1: 2.24987 | Sterimol/B2: 3.02094 | Sterimol/B3: 5.00503 | |||
| Sterimol/B4: 11.8018 | Sterimol/L: 17.1 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.033 | Positive charged surface: 450.545 | Negative charged surface: 253.001 | Volume: 408.75 | |||
| Hydrophobic surface: 559.318 | Hydrophilic surface: 148.715 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.