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| SMILES: | O=C(N)C(NC(=O)C([NH3+])C(CC)C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C17H24N4O2/c1-3-10(2)15(18)17(23)21-14(16(19)22)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,20H,3,8,18H2,1-2H3,(H2,19,22)(H,21,23)/p+1/t10-,14+,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=43.2891 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.413 g/mol | logS: -3.07388 | SlogP: 0.33707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.202773 | Sterimol/B1: 3.64191 | Sterimol/B2: 4.50202 | Sterimol/B3: 6.26926 | |||
| Sterimol/B4: 6.76347 | Sterimol/L: 12.9307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 562.23 | Positive charged surface: 391.27 | Negative charged surface: 167.937 | Volume: 323.25 | |||
| Hydrophobic surface: 330.265 | Hydrophilic surface: 231.965 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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