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| SMILES: | O=C1N2C(=Nc3c1cc(N/C(/O)=C/C(=O)N(Cc1ccccc1)C)cc3)CCCCC2 |
| InChI: | InChI=1/C24H26N4O3/c1-27(16-17-8-4-2-5-9-17)23(30)15-22(29)25-18-11-12-20-19(14-18)24(31)28-13-7-3-6-10-21(28)26-20/h2,4-5,8-9,11-12,14-15,25,29H,3,6-7,10,13,16H2,1H3/b22-15- |
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Potential Energy Epot(MMFF94)=81.5878 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.497 g/mol | logS: -4.58833 | SlogP: 4.4827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0566241 | Sterimol/B1: 2.54295 | Sterimol/B2: 3.53808 | Sterimol/B3: 5.64859 | |||
| Sterimol/B4: 6.44002 | Sterimol/L: 21.1019 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.212 | Positive charged surface: 476.732 | Negative charged surface: 223.48 | Volume: 402.75 | |||
| Hydrophobic surface: 582.894 | Hydrophilic surface: 117.318 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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