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| SMILES: | O=C(NCC(=O)NC(Cc1ccccc1)C(=O)N)C(NC(=O)C[NH3+])Cc1ccccc1 |
| InChI: | InChI=1/C22H27N5O4/c23-13-19(28)27-18(12-16-9-5-2-6-10-16)22(31)25-14-20(29)26-17(21(24)30)11-15-7-3-1-4-8-15/h1-10,17-18H,11-14,23H2,(H2,24,30)(H,25,31)(H,26,29)(H,27,28)/p+1/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=88.334 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.497 g/mol | logS: -3.71252 | SlogP: -1.71526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144549 | Sterimol/B1: 2.76493 | Sterimol/B2: 3.08767 | Sterimol/B3: 6.27704 | |||
| Sterimol/B4: 8.72663 | Sterimol/L: 16.4706 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.505 | Positive charged surface: 493.96 | Negative charged surface: 264.545 | Volume: 416 | |||
| Hydrophobic surface: 481.685 | Hydrophilic surface: 276.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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