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| SMILES: | o1cccc1C1CC(=O)C2C(N=C(C)C(C(=O)Nc3ncccc3)C2c2cc(OC)c(O)cc2) =C1 |
| InChI: | InChI=1/C27H25N3O5/c1-15-24(27(33)30-23-7-3-4-10-28-23)25(16-8-9-19(31)22(14-16)34-2)26-18(29-15)12-17(13-20(26)32)21-6-5-11-35-21/h3-12,14,17,24-26,31H,13H2,1-2H3,(H,28,30,33)/t17-,24+,25-,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=134.061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.513 g/mol | logS: -4.51671 | SlogP: 4.4585 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.257355 | Sterimol/B1: 2.17515 | Sterimol/B2: 5.14343 | Sterimol/B3: 8.69598 | |||
| Sterimol/B4: 9.15039 | Sterimol/L: 15.946 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.065 | Positive charged surface: 466.451 | Negative charged surface: 261.615 | Volume: 432.375 | |||
| Hydrophobic surface: 577.018 | Hydrophilic surface: 151.047 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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