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| SMILES: | O=C1N2C(CC(NC(=O)COCC(=O)[O-])CC2)C(=O)NC1Cc1c2c([nH]c1)cccc 2 |
| InChI: | InChI=1/C21H24N4O6/c26-18(10-31-11-19(27)28)23-13-5-6-25-17(8-13)20(29)24-16(21(25)30)7-12-9-22-15-4-2-1-3-14(12)15/h1-4,9,13,16-17,22H,5-8,10-11H2,(H,23,26)(H,24,29)(H,27,28)/p-1/t13-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=104.921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.437 g/mol | logS: -3.22168 | SlogP: -1.54893 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0454598 | Sterimol/B1: 3.19576 | Sterimol/B2: 3.99645 | Sterimol/B3: 4.71998 | |||
| Sterimol/B4: 5.95367 | Sterimol/L: 20.7438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.237 | Positive charged surface: 419.692 | Negative charged surface: 278.26 | Volume: 385.5 | |||
| Hydrophobic surface: 424.355 | Hydrophilic surface: 277.882 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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