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| SMILES: | O1CCCC1C(=O)N1CCN(CC1)CC(=O)NC(C)c1ccc(cc1)-c1ccccc1 |
| InChI: | InChI=1/C25H31N3O3/c1-19(20-9-11-22(12-10-20)21-6-3-2-4-7-21)26-24(29)18-27-13-15-28(16-14-27)25(30)23-8-5-17-31-23/h2-4,6-7,9-12,19,23H,5,8,13-18H2,1H3,(H,26,29)/t19-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=145.573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -5.09293 | SlogP: 2.9495 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0285055 | Sterimol/B1: 2.39708 | Sterimol/B2: 2.4333 | Sterimol/B3: 4.93691 | |||
| Sterimol/B4: 6.89164 | Sterimol/L: 24.4731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 748.644 | Positive charged surface: 497.155 | Negative charged surface: 241.233 | Volume: 423.625 | |||
| Hydrophobic surface: 647.975 | Hydrophilic surface: 100.669 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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