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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O) N |
| InChI: | InChI=1/C22H33N5O5/c1-13(2)10-17(20(30)25-12-19(24)29)26-21(31)18-4-3-9-27(18)22(32)16(23)11-14-5-7-15(28)8-6-14/h5-8,13,16-18,28H,3-4,9-12,23H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/p+1/t16-,17+,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.1267 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.544 g/mol | logS: -3.52701 | SlogP: -1.33143 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131892 | Sterimol/B1: 3.32488 | Sterimol/B2: 3.60659 | Sterimol/B3: 7.00664 | |||
| Sterimol/B4: 7.78866 | Sterimol/L: 20.9048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.598 | Positive charged surface: 544.488 | Negative charged surface: 231.11 | Volume: 437.875 | |||
| Hydrophobic surface: 445.476 | Hydrophilic surface: 330.122 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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