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| SMILES: | O1CC(N(C(=O)C2CCCC2)C12CC(CCC2)C)C(=O)NCc1cccnc1 |
| InChI: | InChI=1/C22H31N3O3/c1-16-6-4-10-22(12-16)25(21(27)18-8-2-3-9-18)19(15-28-22)20(26)24-14-17-7-5-11-23-13-17/h5,7,11,13,16,18-19H,2-4,6,8-10,12,14-15H2,1H3,(H,24,26)/t16-,19+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=217.676 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.508 g/mol | logS: -4.01255 | SlogP: 3.2882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.113235 | Sterimol/B1: 2.43444 | Sterimol/B2: 5.39966 | Sterimol/B3: 5.7701 | |||
| Sterimol/B4: 5.84695 | Sterimol/L: 16.7551 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.913 | Positive charged surface: 468.878 | Negative charged surface: 157.035 | Volume: 377.875 | |||
| Hydrophobic surface: 548.326 | Hydrophilic surface: 77.587 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.