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| SMILES: | O1C2C(C=C3C(C2)(CCCC3C)C)C(C[NH+]2CCN(CC2)c2cccc(C)c2C)C1=O |
| InChI: | InChI=1/C27H38N2O2/c1-18-7-5-9-24(20(18)3)29-13-11-28(12-14-29)17-22-21-15-23-19(2)8-6-10-27(23,4)16-25(21)31-26(22)30/h5,7,9,15,19,21-22,25H,6,8,10-14,16-17H2,1-4H3/p+1/t19-,21+,22-,25-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.854 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.621 g/mol | logS: -5.5818 | SlogP: 3.32254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0599945 | Sterimol/B1: 3.32176 | Sterimol/B2: 3.44342 | Sterimol/B3: 4.75502 | |||
| Sterimol/B4: 7.35937 | Sterimol/L: 19.3907 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.494 | Positive charged surface: 524.843 | Negative charged surface: 184.651 | Volume: 449.625 | |||
| Hydrophobic surface: 597.941 | Hydrophilic surface: 111.553 | |||||
| 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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