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| SMILES: | O(C)c1ccc(N2C(=O)C3C(c4[nH]c5c(cc(cc5)C)c4C4C3CC(CC4)C(C)C)C 2=O)cc1 |
| InChI: | InChI=1/C29H32N2O3/c1-15(2)17-6-11-20-21(14-17)25-26(27-24(20)22-13-16(3)5-12-23(22)30-27)29(33)31(28(25)32)18-7-9-19(34-4)10-8-18/h5,7-10,12-13,15,17,20-21,25-26,30H,6,11,14H2,1-4H3/t17-,20-,21-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=129.137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 456.586 g/mol | logS: -8.3348 | SlogP: 5.92762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0323317 | Sterimol/B1: 2.16124 | Sterimol/B2: 3.97522 | Sterimol/B3: 4.25522 | |||
| Sterimol/B4: 10.9348 | Sterimol/L: 20.0163 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.446 | Positive charged surface: 484.181 | Negative charged surface: 244.192 | Volume: 449.875 | |||
| Hydrophobic surface: 612.797 | Hydrophilic surface: 120.649 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.