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| SMILES: | OC1CC2CCC3C4C\C(=C\c5cnn(C)c5C)\C(=O)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C25H36N2O2/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/h11,14,18-22,28H,5-10,12-13H2,1-4H3/b16-11-/t18-,19-,20+,21-,22-,24+,25+/m1/s1 |
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Potential Energy Epot(MMFF94)=153.817 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.575 g/mol | logS: -5.27159 | SlogP: 5.05372 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.185626 | Sterimol/B1: 2.96007 | Sterimol/B2: 4.37574 | Sterimol/B3: 5.56782 | |||
| Sterimol/B4: 6.77382 | Sterimol/L: 15.4913 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 623.465 | Positive charged surface: 470.292 | Negative charged surface: 153.173 | Volume: 405.5 | |||
| Hydrophobic surface: 513.712 | Hydrophilic surface: 109.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.