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| SMILES: | O1CCCC1CNC(=O)C1c2c(cc(OC)c(OC)c2)C(=O)N(C)C1c1cccnc1 |
| InChI: | InChI=1/C23H27N3O5/c1-26-21(14-6-4-8-24-12-14)20(22(27)25-13-15-7-5-9-31-15)16-10-18(29-2)19(30-3)11-17(16)23(26)28/h4,6,8,10-12,15,20-21H,5,7,9,13H2,1-3H3,(H,25,27)/t15-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=129.843 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.485 g/mol | logS: -2.96156 | SlogP: 2.4 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.250218 | Sterimol/B1: 2.38156 | Sterimol/B2: 2.49121 | Sterimol/B3: 7.28952 | |||
| Sterimol/B4: 9.90125 | Sterimol/L: 16.3002 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.331 | Positive charged surface: 556.934 | Negative charged surface: 142.396 | Volume: 401.625 | |||
| Hydrophobic surface: 604.563 | Hydrophilic surface: 94.768 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | 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.