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| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH+]2CC(N(CC2)c2cc(ccc2)C)C)C1= O |
| InChI: | InChI=1/C27H38N2O2/c1-18-7-5-9-21(13-18)29-12-11-28(16-20(29)3)17-23-22-14-24-19(2)8-6-10-27(24,4)15-25(22)31-26(23)30/h5,7,9,13-14,19-20,22-23,25H,6,8,10-12,15-17H2,1-4H3/p+1/t19-,20-,22+,23+,25+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=116.683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.621 g/mol | logS: -5.74854 | SlogP: 3.40262 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0631732 | Sterimol/B1: 2.36566 | Sterimol/B2: 4.50267 | Sterimol/B3: 5.31373 | |||
| Sterimol/B4: 5.99369 | Sterimol/L: 20.5113 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.323 | Positive charged surface: 548.172 | Negative charged surface: 181.15 | Volume: 446.875 | |||
| Hydrophobic surface: 620.256 | Hydrophilic surface: 109.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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