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| SMILES: | o1cccc1C([NH+]1CCCCC1)CNC(=O)C(NC(=O)c1occc1)C(C)C |
| InChI: | InChI=1/C21H29N3O4/c1-15(2)19(23-20(25)18-9-7-13-28-18)21(26)22-14-16(17-8-6-12-27-17)24-10-4-3-5-11-24/h6-9,12-13,15-16,19H,3-5,10-11,14H2,1-2H3,(H,22,26)(H,23,25)/p+1/t16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=32.6757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.488 g/mol | logS: -4.33302 | SlogP: 1.6488 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133656 | Sterimol/B1: 2.76069 | Sterimol/B2: 3.04892 | Sterimol/B3: 6.668 | |||
| Sterimol/B4: 8.59028 | Sterimol/L: 16.5364 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.499 | Positive charged surface: 446.143 | Negative charged surface: 234.356 | Volume: 390 | |||
| Hydrophobic surface: 571.526 | Hydrophilic surface: 108.973 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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