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| SMILES: | O=C(NC(CCCN(CC)CC)C)c1n(nc(c1)-c1ccccc1)-c1cc(ccc1)C |
| InChI: | InChI=1/C26H34N4O/c1-5-29(6-2)17-11-13-21(4)27-26(31)25-19-24(22-14-8-7-9-15-22)28-30(25)23-16-10-12-20(3)18-23/h7-10,12,14-16,18-19,21H,5-6,11,13,17H2,1-4H3,(H,27,31)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.4355 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.585 g/mol | logS: -5.99 | SlogP: 5.08802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.174087 | Sterimol/B1: 4.30566 | Sterimol/B2: 5.7109 | Sterimol/B3: 6.31789 | |||
| Sterimol/B4: 9.21923 | Sterimol/L: 17.5575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.502 | Positive charged surface: 513.027 | Negative charged surface: 276.475 | Volume: 445.625 | |||
| Hydrophobic surface: 684.061 | Hydrophilic surface: 105.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
