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| SMILES: | o1c(nc(C[NH+]2CC(CCC2)C(=O)NC2CCCCC2C)c1C)-c1cc(ccc1)C |
| InChI: | InChI=1/C25H35N3O2/c1-17-8-6-10-20(14-17)25-27-23(19(3)30-25)16-28-13-7-11-21(15-28)24(29)26-22-12-5-4-9-18(22)2/h6,8,10,14,18,21-22H,4-5,7,9,11-13,15-16H2,1-3H3,(H,26,29)/p+1/t18-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=30.7645 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.582 g/mol | logS: -5.8267 | SlogP: 3.71464 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0619535 | Sterimol/B1: 3.45134 | Sterimol/B2: 4.55895 | Sterimol/B3: 4.69009 | |||
| Sterimol/B4: 8.51135 | Sterimol/L: 19.9421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 752.022 | Positive charged surface: 549.519 | Negative charged surface: 202.503 | Volume: 434.875 | |||
| Hydrophobic surface: 680.505 | Hydrophilic surface: 71.517 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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