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| SMILES: | Oc1n[nH]c(C)c1C(c1c([nH]nc1O)C)c1c2c(n(c1)CC=C)cccc2 |
| InChI: | InChI=1/C20H21N5O2/c1-4-9-25-10-14(13-7-5-6-8-15(13)25)18(16-11(2)21-23-19(16)26)17-12(3)22-24-20(17)27/h4-8,10,18H,1,9H2,2-3H3,(H2,21,23,26)(H2,22,24,27) |
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Potential Energy Epot(MMFF94)=87.1782 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.421 g/mol | logS: -2.90789 | SlogP: 3.74814 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.237208 | Sterimol/B1: 3.75933 | Sterimol/B2: 4.04437 | Sterimol/B3: 5.3764 | |||
| Sterimol/B4: 7.01904 | Sterimol/L: 12.5555 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.453 | Positive charged surface: 355.205 | Negative charged surface: 217.666 | Volume: 346.75 | |||
| Hydrophobic surface: 323.616 | Hydrophilic surface: 251.837 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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: 1 | ||||
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