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| SMILES: | O=C1NC(=Nc2c1cccc2)CCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-] |
| InChI: | InChI=1/C22H20N4O4/c27-20(10-9-19-24-17-8-4-2-6-15(17)21(28)26-19)25-18(22(29)30)11-13-12-23-16-7-3-1-5-14(13)16/h1-8,12,18,23H,9-11H2,(H,25,27)(H,29,30)(H,24,26,28)/p-1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.2221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.418 g/mol | logS: -4.50342 | SlogP: 1.19887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103348 | Sterimol/B1: 2.91115 | Sterimol/B2: 3.23457 | Sterimol/B3: 5.08483 | |||
| Sterimol/B4: 8.15316 | Sterimol/L: 16.6998 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.426 | Positive charged surface: 359.157 | Negative charged surface: 276.018 | Volume: 373.875 | |||
| Hydrophobic surface: 406.082 | Hydrophilic surface: 231.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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