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| SMILES: | O=C1N(Cc2c1ccc(NCc1cc3c4c(NC(=NC4=O)C)ccc3cc1)c2)C(CCC(=O)[O -])C(=O)[O-] |
| InChI: | InChI=1/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/p-2/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=122.202 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 498.495 g/mol | logS: -6.39986 | SlogP: 1.5732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0453389 | Sterimol/B1: 2.38789 | Sterimol/B2: 4.23609 | Sterimol/B3: 4.84826 | |||
| Sterimol/B4: 9.15235 | Sterimol/L: 21.9853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.683 | Positive charged surface: 411.816 | Negative charged surface: 354.404 | Volume: 448.125 | |||
| Hydrophobic surface: 472.129 | Hydrophilic surface: 304.554 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 0 | ||||
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