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| SMILES: | O(C)c1ccc(OC)cc1C1[NH+](CCC1)Cc1nc(nc(n1)N)N |
| InChI: | InChI=1/C16H22N6O2/c1-23-10-5-6-13(24-2)11(8-10)12-4-3-7-22(12)9-14-19-15(17)21-16(18)20-14/h5-6,8,12H,3-4,7,9H2,1-2H3,(H4,17,18,19,20,21)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=-19.9519 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.4 g/mol | logS: -3.19536 | SlogP: 0.3351 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.390406 | Sterimol/B1: 2.33717 | Sterimol/B2: 5.25901 | Sterimol/B3: 5.60419 | |||
| Sterimol/B4: 8.39425 | Sterimol/L: 14.4099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.748 | Positive charged surface: 490.428 | Negative charged surface: 104.321 | Volume: 320.5 | |||
| Hydrophobic surface: 377.309 | Hydrophilic surface: 217.439 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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