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| SMILES: | O=C1N2C(CC(NC(=O)CCC(O)=O)CC2)C(=O)NC1Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C21H24N4O5/c26-18(5-6-19(27)28)23-13-7-8-25-17(10-13)20(29)24-16(21(25)30)9-12-11-22-15-4-2-1-3-14(12)15/h1-4,11,13,16-17,22H,5-10H2,(H,23,26)(H,24,29)(H,27,28)/t13-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.8295 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.446 g/mol | logS: -2.58243 | SlogP: 0.54937 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0251166 | Sterimol/B1: 3.11822 | Sterimol/B2: 3.49306 | Sterimol/B3: 3.6761 | |||
| Sterimol/B4: 5.8165 | Sterimol/L: 22.7538 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.684 | Positive charged surface: 422.908 | Negative charged surface: 244.07 | Volume: 377 | |||
| Hydrophobic surface: 395.414 | Hydrophilic surface: 276.27 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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Ions/Tautomers related molecules
