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| SMILES: | O1C2C(CC3C(C2)(CCCC23OC2)C)C(C[NH+]2CCN(CC2)c2cc(ccc2)C)C1=O |
| InChI: | InChI=1/C26H36N2O3/c1-18-5-3-6-19(13-18)28-11-9-27(10-12-28)16-21-20-14-23-25(2,15-22(20)31-24(21)29)7-4-8-26(23)17-30-26/h3,5-6,13,20-23H,4,7-12,14-17H2,1-2H3/p+1/t20-,21-,22-,23-,25-,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=116.071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.593 g/mol | logS: -4.77771 | SlogP: 2.22692 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0453763 | Sterimol/B1: 2.54633 | Sterimol/B2: 3.07986 | Sterimol/B3: 5.51471 | |||
| Sterimol/B4: 5.93624 | Sterimol/L: 21.2225 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.943 | Positive charged surface: 514.566 | Negative charged surface: 195.377 | Volume: 437 | |||
| Hydrophobic surface: 606.919 | Hydrophilic surface: 103.024 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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