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| SMILES: | O=C1NC(=O)NC=C1CN(C)c1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C18H20N4O7/c1-22(9-11-8-19-18(29)21-16(11)26)12-4-2-10(3-5-12)15(25)20-13(17(27)28)6-7-14(23)24/h2-5,8,13H,6-7,9H2,1H3,(H,20,25)(H,23,24)(H,27,28)(H2,19,21,26,29)/p-2/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.363 g/mol | logS: -2.88679 | SlogP: -2.7755 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144985 | Sterimol/B1: 2.46346 | Sterimol/B2: 4.00328 | Sterimol/B3: 6.06502 | |||
| Sterimol/B4: 8.47675 | Sterimol/L: 15.3998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.482 | Positive charged surface: 350.017 | Negative charged surface: 280.466 | Volume: 348.25 | |||
| Hydrophobic surface: 269.726 | Hydrophilic surface: 360.756 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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