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| SMILES: | O=C1N=C(Nc2[nH]cc(c12)CCc1ccc(cc1)C(=O)NC(C(C)C)C(=O)[O-])N |
| InChI: | InChI=1/C20H23N5O4/c1-10(2)15(19(28)29)23-17(26)12-6-3-11(4-7-12)5-8-13-9-22-16-14(13)18(27)25-20(21)24-16/h3-4,6-7,9-10,15H,5,8H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24,25,27)/p-1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.5797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.427 g/mol | logS: -4.20416 | SlogP: 0.18454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0319821 | Sterimol/B1: 2.19066 | Sterimol/B2: 4.20094 | Sterimol/B3: 4.62414 | |||
| Sterimol/B4: 6.29789 | Sterimol/L: 21.321 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 673.966 | Positive charged surface: 401.642 | Negative charged surface: 272.324 | Volume: 367.5 | |||
| Hydrophobic surface: 327.616 | Hydrophilic surface: 346.35 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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