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| SMILES: | O=C1N(C2CCCCC2)C(=O)C2C1C(NC2(C(CC)C)C(=O)[O-])c1ccccc1C |
| InChI: | InChI=1/C24H32N2O4/c1-4-15(3)24(23(29)30)19-18(20(25-24)17-13-9-8-10-14(17)2)21(27)26(22(19)28)16-11-6-5-7-12-16/h8-10,13,15-16,18-20,25H,4-7,11-12H2,1-3H3,(H,29,30)/p-1/t15-,18-,19+,20-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.68 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.522 g/mol | logS: -4.83723 | SlogP: 2.20352 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.195872 | Sterimol/B1: 2.5054 | Sterimol/B2: 4.30019 | Sterimol/B3: 5.21488 | |||
| Sterimol/B4: 9.92919 | Sterimol/L: 16.2599 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.807 | Positive charged surface: 419.167 | Negative charged surface: 238.64 | Volume: 407.5 | |||
| Hydrophobic surface: 519.129 | Hydrophilic surface: 138.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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