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| SMILES: | O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(O)(C2)CO)cccc6)c1c3c ccc1 |
| InChI: | InChI=1/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=153.945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.471 g/mol | logS: -6.2155 | SlogP: 4.1478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0734193 | Sterimol/B1: 2.23898 | Sterimol/B2: 4.5283 | Sterimol/B3: 5.27715 | |||
| Sterimol/B4: 7.67822 | Sterimol/L: 14.9034 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.595 | Positive charged surface: 363.747 | Negative charged surface: 219.825 | Volume: 393.5 | |||
| Hydrophobic surface: 427.357 | Hydrophilic surface: 180.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.