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| SMILES: | O1CCCC1CNC(=O)c1cc(NC(=O)C(C)C)ccc1N1CCc2c(C1)cccc2 |
| InChI: | InChI=1/C25H31N3O3/c1-17(2)24(29)27-20-9-10-23(28-12-11-18-6-3-4-7-19(18)16-28)22(14-20)25(30)26-15-21-8-5-13-31-21/h3-4,6-7,9-10,14,17,21H,5,8,11-13,15-16H2,1-2H3,(H,26,30)(H,27,29)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=160.657 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.541 g/mol | logS: -4.7182 | SlogP: 4.01897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0841312 | Sterimol/B1: 2.00529 | Sterimol/B2: 4.01474 | Sterimol/B3: 4.29875 | |||
| Sterimol/B4: 12.8365 | Sterimol/L: 18.2261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 754.723 | Positive charged surface: 535.955 | Negative charged surface: 218.768 | Volume: 422.125 | |||
| Hydrophobic surface: 640.542 | Hydrophilic surface: 114.181 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.