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| SMILES: | o1c2c(cc1/C(/O)=C\1/C(N(CCCn3ccnc3)C(=O)C/1=O)c1cc(OC)c(OCCC (C)C)cc1)cccc2 |
| InChI: | InChI=1/C31H33N3O6/c1-20(2)11-16-39-24-10-9-22(18-25(24)38-3)28-27(29(35)26-17-21-7-4-5-8-23(21)40-26)30(36)31(37)34(28)14-6-13-33-15-12-32-19-33/h4-5,7-10,12,15,17-20,28,35H,6,11,13-14,16H2,1-3H3/b29-27-/t28-/m1/s1 |
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Potential Energy Epot(MMFF94)=123.723 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 543.62 g/mol | logS: -7.61537 | SlogP: 5.9367 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.18877 | Sterimol/B1: 3.74225 | Sterimol/B2: 4.28507 | Sterimol/B3: 5.50083 | |||
| Sterimol/B4: 10.4323 | Sterimol/L: 15.8238 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 828.577 | Positive charged surface: 568.357 | Negative charged surface: 257.721 | Volume: 520.5 | |||
| Hydrophobic surface: 620.485 | Hydrophilic surface: 208.092 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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