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| SMILES: | O=C1N(C(C(CC)C)C(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O5/c1-3-13(2)18(19(26)24-17(21(28)29)14-9-5-4-6-10-14)25-20(27)15-11-7-8-12-16(15)23-22(25)30/h4-13,17-18H,3H2,1-2H3,(H,23,30)(H,24,26)(H,28,29)/t13-,17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.7025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.442 g/mol | logS: -5.01419 | SlogP: 3.1266 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133479 | Sterimol/B1: 2.09922 | Sterimol/B2: 4.82125 | Sterimol/B3: 4.97129 | |||
| Sterimol/B4: 8.54313 | Sterimol/L: 17.6651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.053 | Positive charged surface: 368.547 | Negative charged surface: 281.506 | Volume: 377.375 | |||
| Hydrophobic surface: 446.286 | Hydrophilic surface: 203.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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
