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| SMILES: | OC1CCCCC1NC(=O)Nc1cc(NC(=O)NC2CCCCC2O)ccc1C |
| InChI: | InChI=1/C21H32N4O4/c1-13-10-11-14(22-20(28)23-15-6-2-4-8-18(15)26)12-17(13)25-21(29)24-16-7-3-5-9-19(16)27/h10-12,15-16,18-19,26-27H,2-9H2,1H3,(H2,22,23,28)(H2,24,25,29)/t15-,16-,18+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.2862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.511 g/mol | logS: -3.13873 | SlogP: 2.84502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0328213 | Sterimol/B1: 2.32473 | Sterimol/B2: 3.86393 | Sterimol/B3: 3.92785 | |||
| Sterimol/B4: 10.1242 | Sterimol/L: 20.413 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.721 | Positive charged surface: 535.48 | Negative charged surface: 185.241 | Volume: 392.25 | |||
| Hydrophobic surface: 535.795 | Hydrophilic surface: 184.926 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.