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| SMILES: | O=C1NC(=NC2=C1CC(CC2)CNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O -])N |
| InChI: | InChI=1/C21H25N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h2-5,11,16,23H,1,6-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/p-2/t11-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=33.6254 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.444 g/mol | logS: -3.44618 | SlogP: -2.0244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0419734 | Sterimol/B1: 2.29339 | Sterimol/B2: 3.44432 | Sterimol/B3: 5.81727 | |||
| Sterimol/B4: 6.46978 | Sterimol/L: 21.3773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.592 | Positive charged surface: 434.017 | Negative charged surface: 292.575 | Volume: 394.375 | |||
| Hydrophobic surface: 336.466 | Hydrophilic surface: 390.126 | |||||
| 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: 1 | ||||
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