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| SMILES: | O=C1N(C(C(CC)C)C(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C17H21N3O5/c1-4-9(2)13(14(21)18-10(3)16(23)24)20-15(22)11-7-5-6-8-12(11)19-17(20)25/h5-10,13H,4H2,1-3H3,(H,18,21)(H,19,25)(H,23,24)/t9-,10+,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.5806 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.371 g/mol | logS: -3.5735 | SlogP: 1.6783 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.158907 | Sterimol/B1: 2.22428 | Sterimol/B2: 3.40156 | Sterimol/B3: 5.29911 | |||
| Sterimol/B4: 8.27664 | Sterimol/L: 15.9079 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.979 | Positive charged surface: 335.019 | Negative charged surface: 233.96 | Volume: 316.375 | |||
| Hydrophobic surface: 325.996 | Hydrophilic surface: 242.983 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
