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| SMILES: | OCC(NC(=O)c1nc2c(nc1)cccc2)C(=O)NC1CCCCCCCCCCC1 |
| InChI: | InChI=1/C24H34N4O3/c29-17-22(28-23(30)21-16-25-19-14-10-11-15-20(19)27-21)24(31)26-18-12-8-6-4-2-1-3-5-7-9-13-18/h10-11,14-16,18,22,29H,1-9,12-13,17H2,(H,26,31)(H,28,30)/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=196.948 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.561 g/mol | logS: -5.51562 | SlogP: 3.51 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116611 | Sterimol/B1: 4.68016 | Sterimol/B2: 4.73139 | Sterimol/B3: 5.05728 | |||
| Sterimol/B4: 5.14848 | Sterimol/L: 18.8552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.951 | Positive charged surface: 484.344 | Negative charged surface: 213.607 | Volume: 428.125 | |||
| Hydrophobic surface: 553.685 | Hydrophilic surface: 144.266 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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.