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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)N1CCCC1C(=O)NC |
| InChI: | InChI=1/C17H24N6O4/c1-18-16(26)13-3-2-6-23(13)17(27)12(7-10-8-19-9-20-10)22-15(25)11-4-5-14(24)21-11/h8-9,11-13H,2-7H2,1H3,(H,18,26)(H,19,20)(H,21,24)(H,22,25)/p+1/t11-,12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.9005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.425 g/mol | logS: -1.52186 | SlogP: -2.12833 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.161751 | Sterimol/B1: 2.3015 | Sterimol/B2: 3.92788 | Sterimol/B3: 7.23868 | |||
| Sterimol/B4: 7.96235 | Sterimol/L: 16.4267 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.316 | Positive charged surface: 515.786 | Negative charged surface: 126.53 | Volume: 351.125 | |||
| Hydrophobic surface: 391.902 | Hydrophilic surface: 250.414 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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