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| SMILES: | O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccccc1)CCC(=O)N |
| InChI: | InChI=1/C22H20N4O4/c23-16(27)11-10-15-17-18(20(29)26(19(17)28)12-6-2-1-3-7-12)22(25-15)13-8-4-5-9-14(13)24-21(22)30/h1-9,15,17-18,25H,10-11H2,(H2,23,27)(H,24,30)/t15-,17+,18-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.426 g/mol | logS: -3.92695 | SlogP: 1.1886 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153508 | Sterimol/B1: 3.23507 | Sterimol/B2: 3.51244 | Sterimol/B3: 4.43994 | |||
| Sterimol/B4: 9.29182 | Sterimol/L: 16.3404 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 624.108 | Positive charged surface: 369.423 | Negative charged surface: 254.685 | Volume: 362 | |||
| Hydrophobic surface: 406.868 | Hydrophilic surface: 217.24 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.