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| SMILES: | O(C)c1cc2C3N(CCc2cc1OC)C(CC)C(O)(CC3)Cc1ncccc1 |
| InChI: | InChI=1/C23H30N2O3/c1-4-22-23(26,15-17-7-5-6-11-24-17)10-8-19-18-14-21(28-3)20(27-2)13-16(18)9-12-25(19)22/h5-7,11,13-14,19,22,26H,4,8-10,12,15H2,1-3H3/t19-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=138.525 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.504 g/mol | logS: -3.14393 | SlogP: 3.63964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170887 | Sterimol/B1: 2.19458 | Sterimol/B2: 3.34363 | Sterimol/B3: 5.22715 | |||
| Sterimol/B4: 9.48511 | Sterimol/L: 16.7248 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.39 | Positive charged surface: 495.924 | Negative charged surface: 139.466 | Volume: 381.75 | |||
| Hydrophobic surface: 577.5 | Hydrophilic surface: 57.89 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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
