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| SMILES: | O=C1NCCCCC1NC(=O)C(NC(=O)CC(CC(C)(C)C)C)Cc1ccccc1 |
| InChI: | InChI=1/C24H37N3O3/c1-17(16-24(2,3)4)14-21(28)26-20(15-18-10-6-5-7-11-18)23(30)27-19-12-8-9-13-25-22(19)29/h5-7,10-11,17,19-20H,8-9,12-16H2,1-4H3,(H,25,29)(H,26,28)(H,27,30)/t17-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=130.446 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.578 g/mol | logS: -5.99222 | SlogP: 2.96117 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0612594 | Sterimol/B1: 2.03245 | Sterimol/B2: 3.19592 | Sterimol/B3: 5.62222 | |||
| Sterimol/B4: 7.43055 | Sterimol/L: 19.8652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.587 | Positive charged surface: 497.391 | Negative charged surface: 201.196 | Volume: 427.875 | |||
| Hydrophobic surface: 527.678 | Hydrophilic surface: 170.909 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: no related molecules available.