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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)C)CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-]) C(=O)[O-])N |
| InChI: | InChI=1/C21H27N7O6/c1-27(10-13-9-23-17-16(28(13)2)19(32)26-21(22)25-17)12-5-3-11(4-6-12)18(31)24-14(20(33)34)7-8-15(29)30/h3-6,13-14H,7-10H2,1-2H3,(H,24,31)(H,29,30)(H,33,34)(H4,22,23,25,26,32)/p-2/t13-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7344 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.474 g/mol | logS: -3.31194 | SlogP: -3.9816 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185885 | Sterimol/B1: 2.6832 | Sterimol/B2: 4.4472 | Sterimol/B3: 5.32054 | |||
| Sterimol/B4: 7.2977 | Sterimol/L: 14.7415 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.604 | Positive charged surface: 416.495 | Negative charged surface: 214.109 | Volume: 418.625 | |||
| Hydrophobic surface: 313.158 | Hydrophilic surface: 317.446 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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