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| SMILES: | O1C2C(C(CN3CCN(CC3)C3CCCCC3)C1=O)C(O)C1(C(C2)=CCCC1C)C |
| InChI: | InChI=1/C25H40N2O3/c1-17-7-6-8-18-15-21-22(23(28)25(17,18)2)20(24(29)30-21)16-26-11-13-27(14-12-26)19-9-4-3-5-10-19/h8,17,19-23,28H,3-7,9-16H2,1-2H3/t17-,20-,21+,22+,23-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=148.795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.606 g/mol | logS: -3.27442 | SlogP: 3.2217 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114381 | Sterimol/B1: 3.00527 | Sterimol/B2: 3.65809 | Sterimol/B3: 4.60158 | |||
| Sterimol/B4: 9.07246 | Sterimol/L: 16.2361 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.83 | Positive charged surface: 485.281 | Negative charged surface: 145.548 | Volume: 422.25 | |||
| Hydrophobic surface: 501.734 | Hydrophilic surface: 129.096 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules
