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| SMILES: | OC1CC2=CCC3C4C\C(=C/c5cnn(C)c5C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H34N2O2/c1-15-17(14-26-27(15)4)11-16-12-22-20-6-5-18-13-19(28)7-9-24(18,2)21(20)8-10-25(22,3)23(16)29/h5,11,14,19-22,28H,6-10,12-13H2,1-4H3/b16-11+/t19-,20-,21-,22-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=188.95 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 394.559 g/mol | logS: -4.2359 | SlogP: 4.97382 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.070885 | Sterimol/B1: 3.68668 | Sterimol/B2: 4.39346 | Sterimol/B3: 4.96887 | |||
| Sterimol/B4: 5.52652 | Sterimol/L: 17.6426 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.652 | Positive charged surface: 447.826 | Negative charged surface: 182.826 | Volume: 398.125 | |||
| Hydrophobic surface: 488.838 | Hydrophilic surface: 141.814 | |||||
| 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.