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| SMILES: | O=C1N(CC2CCC(CC2)C(=O)NC(CC(C)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H29N3O5/c1-13(2)11-18(21(28)29)23-19(26)15-9-7-14(8-10-15)12-25-20(27)16-5-3-4-6-17(16)24-22(25)30/h3-6,13-15,18H,7-12H2,1-2H3,(H,23,26)(H,24,30)(H,28,29)/p-1/t14-,15+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=31.7413 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.482 g/mol | logS: -4.60892 | SlogP: 1.7615 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0622022 | Sterimol/B1: 3.46483 | Sterimol/B2: 4.26997 | Sterimol/B3: 4.30849 | |||
| Sterimol/B4: 6.2582 | Sterimol/L: 19.6115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.733 | Positive charged surface: 432.321 | Negative charged surface: 250.412 | Volume: 395.75 | |||
| Hydrophobic surface: 464.627 | Hydrophilic surface: 218.106 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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