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| SMILES: | O(CC)c1ccc(cc1)C[NH+](CC(=O)NC1CCCc2c1cccc2)C |
| InChI: | InChI=1/C22H28N2O2/c1-3-26-19-13-11-17(12-14-19)15-24(2)16-22(25)23-21-10-6-8-18-7-4-5-9-20(18)21/h4-5,7,9,11-14,21H,3,6,8,10,15-16H2,1-2H3,(H,23,25)/p+1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.1691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.486 g/mol | logS: -4.45086 | SlogP: 2.65567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0537898 | Sterimol/B1: 2.49454 | Sterimol/B2: 3.74425 | Sterimol/B3: 5.32499 | |||
| Sterimol/B4: 5.81244 | Sterimol/L: 21.1998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.39 | Positive charged surface: 490.27 | Negative charged surface: 192.12 | Volume: 376 | |||
| Hydrophobic surface: 589.14 | Hydrophilic surface: 93.25 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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