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| SMILES: | O=C1NC(=NC(C)=C1CCCNc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]) N |
| InChI: | InChI=1/C20H25N5O6/c1-11-14(18(29)25-20(21)23-11)3-2-10-22-13-6-4-12(5-7-13)17(28)24-15(19(30)31)8-9-16(26)27/h4-7,15,22H,2-3,8-10H2,1H3,(H,24,28)(H,26,27)(H,30,31)(H3,21,23,25,29)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.1637 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.433 g/mol | logS: -3.34645 | SlogP: -2.0244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0450978 | Sterimol/B1: 2.46863 | Sterimol/B2: 3.52452 | Sterimol/B3: 5.61267 | |||
| Sterimol/B4: 7.76179 | Sterimol/L: 21.6451 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.751 | Positive charged surface: 425.615 | Negative charged surface: 300.136 | Volume: 390.5 | |||
| Hydrophobic surface: 340.469 | Hydrophilic surface: 385.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | ||||
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