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| SMILES: | Oc1ccc(cc1)CC([NH3+])C(=O)NC(CCCNC(=[NH2+])N)C(=O)[O-] |
| InChI: | InChI=1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)/p+1/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=-43.2025 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 338.388 g/mol | logS: -1.85348 | SlogP: -4.77653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0405697 | Sterimol/B1: 3.13124 | Sterimol/B2: 3.97399 | Sterimol/B3: 4.43124 | |||
| Sterimol/B4: 5.6487 | Sterimol/L: 19.8925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.393 | Positive charged surface: 434.536 | Negative charged surface: 187.857 | Volume: 319.875 | |||
| Hydrophobic surface: 276.782 | Hydrophilic surface: 345.611 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 4 | |||
| Chiral centers: 2 | ||||||
| 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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