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| SMILES: | O=C1NC(=NC=2NCC(N(C1=2)CCC)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C (=O)[O-])N |
| InChI: | InChI=1/C22H29N7O6/c1-2-9-29-14(11-25-18-17(29)20(33)28-22(23)27-18)10-24-13-5-3-12(4-6-13)19(32)26-15(21(34)35)7-8-16(30)31/h3-6,14-15,24H,2,7-11H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H4,23,25,27,28,33)/p-2/t14-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=88.1869 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 485.501 g/mol | logS: -3.70997 | SlogP: -3.2257 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0852326 | Sterimol/B1: 2.25186 | Sterimol/B2: 3.06232 | Sterimol/B3: 5.96308 | |||
| Sterimol/B4: 10.0478 | Sterimol/L: 18.4996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.619 | Positive charged surface: 491.239 | Negative charged surface: 294.38 | Volume: 438.875 | |||
| Hydrophobic surface: 353.27 | Hydrophilic surface: 432.349 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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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