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| SMILES: | O=C(N)c1ccc(NC(=O)C[NH+]2CCCC2c2n(ccc2)C)cc1 |
| InChI: | InChI=1/C18H22N4O2/c1-21-10-2-4-15(21)16-5-3-11-22(16)12-17(23)20-14-8-6-13(7-9-14)18(19)24/h2,4,6-10,16H,3,5,11-12H2,1H3,(H2,19,24)(H,20,23)/p+1/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.069 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.408 g/mol | logS: -2.52302 | SlogP: 0.9372 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.074779 | Sterimol/B1: 1.969 | Sterimol/B2: 3.47541 | Sterimol/B3: 5.9353 | |||
| Sterimol/B4: 6.68566 | Sterimol/L: 16.8403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.61 | Positive charged surface: 410.864 | Negative charged surface: 190.745 | Volume: 326.875 | |||
| Hydrophobic surface: 418.48 | Hydrophilic surface: 183.13 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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