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| SMILES: | o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NC(CCC[NH+](CC)CC)C |
| InChI: | InChI=1/C23H33N5O2/c1-4-28(5-2)12-8-9-16(3)26-22(29)21-15-30-23(27-21)19(24)13-17-14-25-20-11-7-6-10-18(17)20/h6-7,10-11,14-16,19,25H,4-5,8-9,12-13,24H2,1-3H3,(H,26,29)/p+1/t16-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.3958 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.558 g/mol | logS: -3.37314 | SlogP: 2.31707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0923469 | Sterimol/B1: 2.52289 | Sterimol/B2: 3.62882 | Sterimol/B3: 6.46671 | |||
| Sterimol/B4: 8.82935 | Sterimol/L: 19.773 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 786.83 | Positive charged surface: 540.716 | Negative charged surface: 242.759 | Volume: 431.5 | |||
| Hydrophobic surface: 561.108 | Hydrophilic surface: 225.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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