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| SMILES: | O1c2cc(ccc2OC1)\C=C(/NC(=O)c1ccc(OC)cc1)\C(=O)NCCc1[nH]c2c(n 1)cccc2 |
| InChI: | InChI=1/C27H24N4O5/c1-34-19-9-7-18(8-10-19)26(32)31-22(14-17-6-11-23-24(15-17)36-16-35-23)27(33)28-13-12-25-29-20-4-2-3-5-21(20)30-25/h2-11,14-15H,12-13,16H2,1H3,(H,28,33)(H,29,30)(H,31,32)/b22-14+ |
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Potential Energy Epot(MMFF94)=140.197 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.512 g/mol | logS: -6.12922 | SlogP: 3.42997 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0537777 | Sterimol/B1: 3.5399 | Sterimol/B2: 3.91028 | Sterimol/B3: 4.9826 | |||
| Sterimol/B4: 9.55153 | Sterimol/L: 20.8622 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 796.771 | Positive charged surface: 518.708 | Negative charged surface: 278.063 | Volume: 447 | |||
| Hydrophobic surface: 632.536 | Hydrophilic surface: 164.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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: no related molecules available.