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| SMILES: | O1CCCC1CNC(=O)C1c2c(cccc2)C(=O)N(C)C1c1c2c(n(c1)C)cccc2 |
| InChI: | InChI=1/C25H27N3O3/c1-27-15-20(17-9-5-6-12-21(17)27)23-22(24(29)26-14-16-8-7-13-31-16)18-10-3-4-11-19(18)25(30)28(23)2/h3-6,9-12,15-16,22-23H,7-8,13-14H2,1-2H3,(H,26,29)/t16-,22-,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.8709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.509 g/mol | logS: -4.30285 | SlogP: 3.8387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.169695 | Sterimol/B1: 4.52965 | Sterimol/B2: 5.12482 | Sterimol/B3: 6.22741 | |||
| Sterimol/B4: 7.13517 | Sterimol/L: 17.3034 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.483 | Positive charged surface: 494.191 | Negative charged surface: 205.113 | Volume: 409.625 | |||
| Hydrophobic surface: 638.401 | Hydrophilic surface: 65.082 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.