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| SMILES: | O(C)c1cc2C3N(CC(CC)C(O)(C3)Cc3nccc4c3cccc4)CCc2cc1OC |
| InChI: | InChI=1/C27H32N2O3/c1-4-20-17-29-12-10-19-13-25(31-2)26(32-3)14-22(19)24(29)16-27(20,30)15-23-21-8-6-5-7-18(21)9-11-28-23/h5-9,11,13-14,20,24,30H,4,10,12,15-17H2,1-3H3/t20-,24-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=144.478 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 432.564 g/mol | logS: -5.20982 | SlogP: 4.65034 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.140543 | Sterimol/B1: 2.72773 | Sterimol/B2: 3.94177 | Sterimol/B3: 4.69194 | |||
| Sterimol/B4: 10.5018 | Sterimol/L: 15.9463 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.41 | Positive charged surface: 505.998 | Negative charged surface: 141.999 | Volume: 429.5 | |||
| Hydrophobic surface: 584.794 | Hydrophilic surface: 68.616 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
