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| SMILES: | [nH+]1c2c([nH]c1C(NCc1nc(nc(n1)N)Nc1ccc(cc1)C)C(C)C)cccc2 |
| InChI: | InChI=1/C22H26N8/c1-13(2)19(20-26-16-6-4-5-7-17(16)27-20)24-12-18-28-21(23)30-22(29-18)25-15-10-8-14(3)9-11-15/h4-11,13,19,24H,12H2,1-3H3,(H,26,27)(H3,23,25,28,29,30)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.0719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.514 g/mol | logS: -5.7669 | SlogP: 3.65002 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0335745 | Sterimol/B1: 3.6502 | Sterimol/B2: 3.77866 | Sterimol/B3: 5.96517 | |||
| Sterimol/B4: 7.08953 | Sterimol/L: 19.0852 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 744.458 | Positive charged surface: 505.642 | Negative charged surface: 238.816 | Volume: 401.625 | |||
| Hydrophobic surface: 516.552 | Hydrophilic surface: 227.906 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 1 | ||||
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