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| SMILES: | O1C2C(C(C[NH+]3CCN(CC3)c3cc(ccc3)C)C1=O)C(O)C1(C(C2)=CCCC1C) C |
| InChI: | InChI=1/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/p+1/t18-,21-,22-,23-,24+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=121.648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.593 g/mol | logS: -4.07667 | SlogP: 1.98492 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07677 | Sterimol/B1: 2.62092 | Sterimol/B2: 3.64531 | Sterimol/B3: 5.88989 | |||
| Sterimol/B4: 6.71271 | Sterimol/L: 20.1809 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.896 | Positive charged surface: 510.946 | Negative charged surface: 190.95 | Volume: 437.375 | |||
| Hydrophobic surface: 559.949 | Hydrophilic surface: 141.947 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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