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| SMILES: | O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)NCC(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C21H18N4O5/c26-18(27)11-23-19(28)17(9-12-10-22-15-7-3-1-5-13(12)15)25-20(29)14-6-2-4-8-16(14)24-21(25)30/h1-8,10,17,22H,9,11H2,(H,23,28)(H,24,30)(H,26,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.9356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.398 g/mol | logS: -4.11959 | SlogP: 1.96767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128289 | Sterimol/B1: 2.15908 | Sterimol/B2: 4.38439 | Sterimol/B3: 5.97872 | |||
| Sterimol/B4: 6.75431 | Sterimol/L: 16.144 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.018 | Positive charged surface: 350.041 | Negative charged surface: 255.181 | Volume: 356.625 | |||
| Hydrophobic surface: 362.017 | Hydrophilic surface: 246.001 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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