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| SMILES: | Clc1nc(nc2n(cnc12)C1OC(COc2ccc(cc2)C)C(Oc2ccc(cc2)C)C1)Nc1cc c(cc1)CCCC |
| InChI: | InChI=1/C34H36ClN5O3/c1-4-5-6-24-11-13-25(14-12-24)37-34-38-32(35)31-33(39-34)40(21-36-31)30-19-28(42-27-17-9-23(3)10-18-27)29(43-30)20-41-26-15-7-22(2)8-16-26/h7-18,21,28-30H,4-6,19-20H2,1-3H3,(H,37,38,39)/t28-,29+,30-/m1/s1 |
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Potential Energy Epot(MMFF94)=138.822 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 598.147 g/mol | logS: -11.6644 | SlogP: 8.09231 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359404 | Sterimol/B1: 4.25106 | Sterimol/B2: 5.3527 | Sterimol/B3: 7.02287 | |||
| Sterimol/B4: 8.34765 | Sterimol/L: 27.7137 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 1013.47 | Positive charged surface: 635.069 | Negative charged surface: 378.397 | Volume: 576.25 | |||
| Hydrophobic surface: 897.922 | Hydrophilic surface: 115.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.