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| SMILES: | O=C1N(CC2CCC(CC2)C(=O)NC(C(CC)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H29N3O5/c1-3-13(2)18(21(28)29)24-19(26)15-10-8-14(9-11-15)12-25-20(27)16-6-4-5-7-17(16)23-22(25)30/h4-7,13-15,18H,3,8-12H2,1-2H3,(H,23,30)(H,24,26)(H,28,29)/p-1/t13-,14-,15+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=31.2395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.482 g/mol | logS: -4.29547 | SlogP: 1.7615 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0993742 | Sterimol/B1: 2.4428 | Sterimol/B2: 2.5688 | Sterimol/B3: 6.0711 | |||
| Sterimol/B4: 8.60445 | Sterimol/L: 18.003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.568 | Positive charged surface: 415.537 | Negative charged surface: 254.031 | Volume: 398 | |||
| Hydrophobic surface: 441.886 | Hydrophilic surface: 227.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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: 1 | ||||
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