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| SMILES: | O=C(Nc1ccc(N(CC)CC)cc1)C1CCC(C(=O)[O-])(C)C1(C)C |
| InChI: | InChI=1/C20H30N2O3/c1-6-22(7-2)15-10-8-14(9-11-15)21-17(23)16-12-13-20(5,18(24)25)19(16,3)4/h8-11,16H,6-7,12-13H2,1-5H3,(H,21,23)(H,24,25)/p-1/t16-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.9616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.463 g/mol | logS: -3.92441 | SlogP: 2.6637 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0712208 | Sterimol/B1: 2.25066 | Sterimol/B2: 3.786 | Sterimol/B3: 4.85431 | |||
| Sterimol/B4: 6.6541 | Sterimol/L: 16.3639 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.687 | Positive charged surface: 404.086 | Negative charged surface: 198.602 | Volume: 359.375 | |||
| Hydrophobic surface: 430.029 | Hydrophilic surface: 172.658 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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