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| SMILES: | O(C)c1ccccc1Nc1ncc(c2c1cccc2)C(=O)NCCC[NH+]1CC(CC(C1)C)C |
| InChI: | InChI=1/C27H34N4O2/c1-19-15-20(2)18-31(17-19)14-8-13-28-27(32)23-16-29-26(22-10-5-4-9-21(22)23)30-24-11-6-7-12-25(24)33-3/h4-7,9-12,16,19-20H,8,13-15,17-18H2,1-3H3,(H,28,32)(H,29,30)/p+1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.8457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 447.603 g/mol | logS: -5.36567 | SlogP: 3.6677 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0331642 | Sterimol/B1: 2.74458 | Sterimol/B2: 3.33474 | Sterimol/B3: 4.82594 | |||
| Sterimol/B4: 9.69124 | Sterimol/L: 22.6395 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.905 | Positive charged surface: 590.513 | Negative charged surface: 207.236 | Volume: 465 | |||
| Hydrophobic surface: 696.106 | Hydrophilic surface: 112.799 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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