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| SMILES: | O=C1NC(=Nc2ncc(nc12)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O) [O-])N |
| InChI: | InChI=1/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/p-2/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.7863 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 453.415 g/mol | logS: -2.67719 | SlogP: -2.5526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064268 | Sterimol/B1: 2.45851 | Sterimol/B2: 3.21392 | Sterimol/B3: 5.48901 | |||
| Sterimol/B4: 8.80081 | Sterimol/L: 19.5048 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.831 | Positive charged surface: 413.197 | Negative charged surface: 297.633 | Volume: 390.75 | |||
| Hydrophobic surface: 275.635 | Hydrophilic surface: 435.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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