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| SMILES: | S(CC(=O)NCCC[NH+]1C(CCCC1C)C)C1=CC(=O)N(c2c1cccc2)CC |
| InChI: | InChI=1/C23H33N3O2S/c1-4-25-20-12-6-5-11-19(20)21(15-23(25)28)29-16-22(27)24-13-8-14-26-17(2)9-7-10-18(26)3/h5-6,11-12,15,17-18H,4,7-10,13-14,16H2,1-3H3,(H,24,27)/p+1/t17-,18-/m1/s1 |
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Potential Energy Epot(MMFF94)=54.6662 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.61 g/mol | logS: -5.15025 | SlogP: 2.4793 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454095 | Sterimol/B1: 3.39887 | Sterimol/B2: 3.50356 | Sterimol/B3: 4.82679 | |||
| Sterimol/B4: 6.60576 | Sterimol/L: 21.4621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.289 | Positive charged surface: 514.472 | Negative charged surface: 223.817 | Volume: 429.25 | |||
| Hydrophobic surface: 565.918 | Hydrophilic surface: 172.371 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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