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| SMILES: | Oc1ccc(cc1)C1C2C(=NC(=C)C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C |
| InChI: | InChI=1/C24H25N3O3/c1-13-4-9-20(25-12-13)27-24(30)21-15(3)26-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(28)8-6-16/h4-9,12,14,21-23,28H,3,10-11H2,1-2H3,(H,25,27,30)/t14-,21+,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.577 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.482 g/mol | logS: -3.75326 | SlogP: 4.01762 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.272799 | Sterimol/B1: 2.45482 | Sterimol/B2: 3.43682 | Sterimol/B3: 7.85303 | |||
| Sterimol/B4: 9.28737 | Sterimol/L: 15.8249 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.471 | Positive charged surface: 437.66 | Negative charged surface: 240.811 | Volume: 389.75 | |||
| Hydrophobic surface: 510.612 | Hydrophilic surface: 167.859 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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