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| SMILES: | OC1CC2=CCC3C4C\C(=C/c5c(n(nc5C)C)C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H36N2O2/c1-15-21(16(2)28(5)27-15)12-17-13-23-20-7-6-18-14-19(29)8-10-25(18,3)22(20)9-11-26(23,4)24(17)30/h6,12,19-20,22-23,29H,7-11,13-14H2,1-5H3/b17-12+/t19-,20-,22-,23+,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=146.427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.586 g/mol | logS: -4.54929 | SlogP: 5.28224 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.113218 | Sterimol/B1: 2.38907 | Sterimol/B2: 4.26849 | Sterimol/B3: 5.59947 | |||
| Sterimol/B4: 6.54394 | Sterimol/L: 17.8449 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.144 | Positive charged surface: 471.757 | Negative charged surface: 187.387 | Volume: 418.375 | |||
| Hydrophobic surface: 521.241 | Hydrophilic surface: 137.903 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.