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| SMILES: | O=C1C2C(N=C(C)C(C(OCCOC)=O)C2c2cc3c4c(n(c3cc2)CC)cccc4)=CCC1 |
| InChI: | InChI=1/C28H30N2O4/c1-4-30-22-10-6-5-8-19(22)20-16-18(12-13-23(20)30)26-25(28(32)34-15-14-33-3)17(2)29-21-9-7-11-24(31)27(21)26/h5-6,8-10,12-13,16,25-27H,4,7,11,14-15H2,1-3H3/t25-,26-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.0974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.558 g/mol | logS: -5.11376 | SlogP: 5.3077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.213503 | Sterimol/B1: 2.30239 | Sterimol/B2: 4.78569 | Sterimol/B3: 6.44989 | |||
| Sterimol/B4: 8.21921 | Sterimol/L: 14.9742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.533 | Positive charged surface: 473.139 | Negative charged surface: 208.526 | Volume: 448.875 | |||
| Hydrophobic surface: 599.052 | Hydrophilic surface: 85.481 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
