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| SMILES: | O1C2C(CC3C(C2)(CCCC3=C)C)C(C[NH+]2CCN(CC2)c2cc(ccc2)C)C1=O |
| InChI: | InChI=1/C26H36N2O2/c1-18-6-4-8-20(14-18)28-12-10-27(11-13-28)17-22-21-15-23-19(2)7-5-9-26(23,3)16-24(21)30-25(22)29/h4,6,8,14,21-24H,2,5,7,9-13,15-17H2,1,3H3/p+1/t21-,22-,23+,24-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.594 g/mol | logS: -5.60615 | SlogP: 3.01412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0452062 | Sterimol/B1: 2.53884 | Sterimol/B2: 3.07761 | Sterimol/B3: 5.52591 | |||
| Sterimol/B4: 6.106 | Sterimol/L: 21.2095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.46 | Positive charged surface: 518.175 | Negative charged surface: 186.285 | Volume: 431.125 | |||
| Hydrophobic surface: 590.424 | Hydrophilic surface: 114.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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