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| SMILES: | O=C1N(C)C(=O)NC(C1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O) N |
| InChI: | InChI=1/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/p+1/t10-,11-,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=23.1156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.423 g/mol | logS: -1.54862 | SlogP: -2.72733 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1645 | Sterimol/B1: 2.67893 | Sterimol/B2: 3.3115 | Sterimol/B3: 5.80535 | |||
| Sterimol/B4: 8.10692 | Sterimol/L: 15.53 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.336 | Positive charged surface: 499.551 | Negative charged surface: 151.785 | Volume: 364.5 | |||
| Hydrophobic surface: 324.167 | Hydrophilic surface: 327.169 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| 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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