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| SMILES: | O=C1Nc2c(N(C(=O)NC(Cc3ccccc3)C(=O)[O-])C1C(C)C)cccc2 |
| InChI: | InChI=1/C21H23N3O4/c1-13(2)18-19(25)22-15-10-6-7-11-17(15)24(18)21(28)23-16(20(26)27)12-14-8-4-3-5-9-14/h3-11,13,16,18H,12H2,1-2H3,(H,22,25)(H,23,28)(H,26,27)/p-1/t16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.9261 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.424 g/mol | logS: -4.48954 | SlogP: 1.54047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.215301 | Sterimol/B1: 2.95369 | Sterimol/B2: 3.02954 | Sterimol/B3: 5.48459 | |||
| Sterimol/B4: 8.97536 | Sterimol/L: 12.5552 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.775 | Positive charged surface: 330.903 | Negative charged surface: 254.871 | Volume: 363.125 | |||
| Hydrophobic surface: 398.401 | Hydrophilic surface: 187.374 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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