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| SMILES: | O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C([NH3+])Cc3c4c([ nH]c3)cccc4)C2=O)C(O)(CC)C1=O |
| InChI: | InChI=1/C32H28N6O5/c1-2-32(42)23-12-27-28-21(15-38(27)30(40)22(23)16-43-31(32)41)20(19-8-4-6-10-26(19)36-28)14-35-37-29(39)24(33)11-17-13-34-25-9-5-3-7-18(17)25/h3-10,12-14,24,34,42H,2,11,15-16,33H2,1H3,(H,37,39)/p+1/b35-14-/t24-,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=137.48 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 577.621 g/mol | logS: -6.58915 | SlogP: 1.97697 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.136738 | Sterimol/B1: 4.01517 | Sterimol/B2: 4.39266 | Sterimol/B3: 6.99011 | |||
| Sterimol/B4: 7.69897 | Sterimol/L: 21.6839 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 874.316 | Positive charged surface: 539.286 | Negative charged surface: 329.363 | Volume: 530.25 | |||
| Hydrophobic surface: 553.256 | Hydrophilic surface: 321.06 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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