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| SMILES: | OC1CC2=CCC3C4C\C(=C\c5cnn(CC)c5C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H36N2O2/c1-5-28-16(2)18(15-27-28)12-17-13-23-21-7-6-19-14-20(29)8-10-25(19,3)22(21)9-11-26(23,4)24(17)30/h6,12,15,20-23,29H,5,7-11,13-14H2,1-4H3/b17-12-/t20-,21+,22-,23+,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=153.916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.586 g/mol | logS: -4.56311 | SlogP: 5.36392 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0685216 | Sterimol/B1: 3.03147 | Sterimol/B2: 3.27611 | Sterimol/B3: 5.3429 | |||
| Sterimol/B4: 5.37104 | Sterimol/L: 20.1252 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.463 | Positive charged surface: 476.223 | Negative charged surface: 188.239 | Volume: 418.75 | |||
| Hydrophobic surface: 511.363 | Hydrophilic surface: 153.1 | |||||
| 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.