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| SMILES: | O1c2cc(ccc2OC1)C(CC(=O)NCCCCC)c1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C25H30N2O3/c1-3-5-8-13-26-25(28)15-20(18-11-12-23-24(14-18)30-17-29-23)21-16-27(4-2)22-10-7-6-9-19(21)22/h6-7,9-12,14,16,20H,3-5,8,13,15,17H2,1-2H3,(H,26,28)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.1228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.526 g/mol | logS: -5.1425 | SlogP: 5.4847 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116263 | Sterimol/B1: 3.85574 | Sterimol/B2: 4.58022 | Sterimol/B3: 5.63407 | |||
| Sterimol/B4: 9.07409 | Sterimol/L: 19.1632 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.948 | Positive charged surface: 523.715 | Negative charged surface: 207.956 | Volume: 416.25 | |||
| Hydrophobic surface: 593.717 | Hydrophilic surface: 142.231 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.