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| SMILES: | OC(NO)CC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC |
| InChI: | InChI=1/C20H30N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17-18,22,24-25,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)/t13-,17+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.1916 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.484 g/mol | logS: -3.05901 | SlogP: 1.29077 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.355191 | Sterimol/B1: 2.35275 | Sterimol/B2: 6.11884 | Sterimol/B3: 7.36368 | |||
| Sterimol/B4: 7.65455 | Sterimol/L: 13.2003 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.388 | Positive charged surface: 456.577 | Negative charged surface: 186.568 | Volume: 381.25 | |||
| Hydrophobic surface: 404.562 | Hydrophilic surface: 240.826 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.