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| SMILES: | O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C2CCCC2)C1=O)CCC(=O)[O-] |
| InChI: | InChI=1/C21H23N3O5/c25-15(26)10-9-14-16-17(19(28)24(18(16)27)11-5-1-2-6-11)21(23-14)12-7-3-4-8-13(12)22-20(21)29/h3-4,7-8,11,14,16-17,23H,1-2,5-6,9-10H2,(H,22,29)(H,25,26)/p-1/t14-,16+,17-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.7507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.423 g/mol | logS: -3.03674 | SlogP: 0.1912 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.236416 | Sterimol/B1: 3.0026 | Sterimol/B2: 3.20997 | Sterimol/B3: 5.92915 | |||
| Sterimol/B4: 11.1876 | Sterimol/L: 13.2375 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.841 | Positive charged surface: 357.594 | Negative charged surface: 237.247 | Volume: 358.125 | |||
| Hydrophobic surface: 380.733 | Hydrophilic surface: 214.108 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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