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| SMILES: | O=C(Nc1cc(C)c(cc1)C)CC([NH2+]CCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C15H23N3O3/c1-10-4-5-12(8-11(10)2)18-14(19)9-13(15(20)21)17-7-3-6-16/h4-5,8,13,17H,3,6-7,9,16H2,1-2H3,(H,18,19)(H,20,21)/p+1/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.6007 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 294.375 g/mol | logS: -2.28431 | SlogP: -2.05406 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0223032 | Sterimol/B1: 2.53497 | Sterimol/B2: 2.89682 | Sterimol/B3: 2.89866 | |||
| Sterimol/B4: 8.29886 | Sterimol/L: 17.2894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.273 | Positive charged surface: 405.685 | Negative charged surface: 177.588 | Volume: 297.875 | |||
| Hydrophobic surface: 380.667 | Hydrophilic surface: 202.606 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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