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| SMILES: | O1C(CO)C(O)C([O-])C1n1c2N=C(NC(=O)c2nc1)Nc1ccc(cc1)CCCC |
| InChI: | InChI=1/C20H24N5O5/c1-2-3-4-11-5-7-12(8-6-11)22-20-23-17-14(18(29)24-20)21-10-25(17)19-16(28)15(27)13(9-26)30-19/h5-8,10,13,15-16,19,26-27H,2-4,9H2,1H3,(H2,22,23,24,29)/q-1/t13-,15+,16+,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=62.0742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.442 g/mol | logS: -4.47463 | SlogP: 1.21387 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0566647 | Sterimol/B1: 2.26668 | Sterimol/B2: 3.66068 | Sterimol/B3: 5.32787 | |||
| Sterimol/B4: 9.40207 | Sterimol/L: 16.5955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.724 | Positive charged surface: 442.744 | Negative charged surface: 233.979 | Volume: 379.625 | |||
| Hydrophobic surface: 423.585 | Hydrophilic surface: 253.139 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 1 | 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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