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| SMILES: | O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(C(=O)NC1CCCc2c1cccc2)C |
| InChI: | InChI=1/C25H31N3O3/c1-18(25(29)26-22-8-4-6-20-5-2-3-7-21(20)22)28-13-11-27(12-14-28)16-19-9-10-23-24(15-19)31-17-30-23/h2-3,5,7,9-10,15,18,22H,4,6,8,11-14,16-17H2,1H3,(H,26,29)/p+1/t18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=95.2085 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.549 g/mol | logS: -4.40231 | SlogP: 2.05997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0921926 | Sterimol/B1: 2.22234 | Sterimol/B2: 3.25525 | Sterimol/B3: 5.55008 | |||
| Sterimol/B4: 10.515 | Sterimol/L: 19.0315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.209 | Positive charged surface: 510.322 | Negative charged surface: 199.887 | Volume: 427 | |||
| Hydrophobic surface: 594.816 | Hydrophilic surface: 115.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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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