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| SMILES: | O=C(NC(CCC)C)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1 |
| InChI: | InChI=1/C20H26N8O/c1-4-5-12(2)24-19(29)13-6-8-15(9-7-13)28(3)11-14-10-23-18-16(25-14)17(21)26-20(22)27-18/h6-10,12H,4-5,11H2,1-3H3,(H,24,29)(H4,21,22,23,26,27)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.7924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.483 g/mol | logS: -4.54453 | SlogP: 2.4054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0554876 | Sterimol/B1: 3.34318 | Sterimol/B2: 3.60779 | Sterimol/B3: 3.61227 | |||
| Sterimol/B4: 9.78343 | Sterimol/L: 16.1871 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.29 | Positive charged surface: 500.227 | Negative charged surface: 185.063 | Volume: 384.5 | |||
| Hydrophobic surface: 390.628 | Hydrophilic surface: 294.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.