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| SMILES: | O=C(N1CCc2c1cccc2)C(n1ccnc1)CC(=O)NCC(C[NH+](CC)CC)C |
| InChI: | InChI=1/C23H33N5O2/c1-4-26(5-2)16-18(3)15-25-22(29)14-21(27-13-11-24-17-27)23(30)28-12-10-19-8-6-7-9-20(19)28/h6-9,11,13,17-18,21H,4-5,10,12,14-16H2,1-3H3,(H,25,29)/p+1/t18-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=44.1531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.558 g/mol | logS: -2.94337 | SlogP: 1.17607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0574167 | Sterimol/B1: 2.54647 | Sterimol/B2: 3.02095 | Sterimol/B3: 5.79901 | |||
| Sterimol/B4: 6.55159 | Sterimol/L: 20.9459 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.831 | Positive charged surface: 539.356 | Negative charged surface: 195.474 | Volume: 430.875 | |||
| Hydrophobic surface: 580.404 | Hydrophilic surface: 154.427 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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