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| SMILES: | OC1CC2=CCC3C4CCC(C4(CCC3C2(CC1)C)C)c1n(ncc1)-c1ccccc1 |
| InChI: | InChI=1/C28H36N2O/c1-27-15-12-21(31)18-19(27)8-9-22-23-10-11-25(28(23,2)16-13-24(22)27)26-14-17-29-30(26)20-6-4-3-5-7-20/h3-8,14,17,21-25,31H,9-13,15-16,18H2,1-2H3/t21-,22+,23-,24+,25+,27-,28-/m0/s1 |
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Potential Energy Epot(MMFF94)=190.427 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.609 g/mol | logS: -7.08383 | SlogP: 6.2796 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140419 | Sterimol/B1: 2.94738 | Sterimol/B2: 3.3161 | Sterimol/B3: 5.48132 | |||
| Sterimol/B4: 7.46295 | Sterimol/L: 15.1909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.671 | Positive charged surface: 450.746 | Negative charged surface: 193.924 | Volume: 426.75 | |||
| Hydrophobic surface: 548.02 | Hydrophilic surface: 96.651 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.