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| SMILES: | O=C(NCCC(=O)[O-])c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc(cc1)C(C)C |
| InChI: | InChI=1/C25H28N2O3/c1-15(2)16-6-8-17(9-7-16)24-20-5-3-4-19(20)21-14-18(10-11-22(21)27-24)25(30)26-13-12-23(28)29/h3-4,6-11,14-15,19-20,24,27H,5,12-13H2,1-2H3,(H,26,30)(H,28,29)/p-1/t19-,20-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=72.1284 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.502 g/mol | logS: -5.40928 | SlogP: 3.6018 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.081283 | Sterimol/B1: 2.09196 | Sterimol/B2: 4.22157 | Sterimol/B3: 4.33742 | |||
| Sterimol/B4: 9.4825 | Sterimol/L: 19.5454 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.043 | Positive charged surface: 439.584 | Negative charged surface: 263.458 | Volume: 401.625 | |||
| Hydrophobic surface: 470.141 | Hydrophilic surface: 232.902 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 2 | 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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