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| SMILES: | O1C2C(C3OC34C(C2)(CCCC4C)C)C(C[NH+]2CCN(CC2)c2cc(ccc2)C)C1=O |
| InChI: | InChI=1/C26H36N2O3/c1-17-6-4-8-19(14-17)28-12-10-27(11-13-28)16-20-22-21(30-24(20)29)15-25(3)9-5-7-18(2)26(25)23(22)31-26/h4,6,8,14,18,20-23H,5,7,9-13,15-16H2,1-3H3/p+1/t18-,20+,21+,22-,23+,25-,26+/m0/s1 |
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Potential Energy Epot(MMFF94)=119.497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.593 g/mol | logS: -4.5897 | SlogP: 2.22532 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0649635 | Sterimol/B1: 2.67552 | Sterimol/B2: 3.16257 | Sterimol/B3: 5.19054 | |||
| Sterimol/B4: 7.6569 | Sterimol/L: 20.4675 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.044 | Positive charged surface: 521 | Negative charged surface: 188.043 | Volume: 436.125 | |||
| Hydrophobic surface: 589.5 | Hydrophilic surface: 119.544 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| 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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