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| SMILES: | o1cccc1CNc1ncnc2n(CCC[NH+](CC)CC)c(C)c(c12)C |
| InChI: | InChI=1/C20H29N5O/c1-5-24(6-2)10-8-11-25-16(4)15(3)18-19(22-14-23-20(18)25)21-13-17-9-7-12-26-17/h7,9,12,14H,5-6,8,10-11,13H2,1-4H3,(H,21,22,23)/p+1 |
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Potential Energy Epot(MMFF94)=22.2046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.494 g/mol | logS: -4.53945 | SlogP: 3.10084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0510723 | Sterimol/B1: 2.47058 | Sterimol/B2: 2.56765 | Sterimol/B3: 5.2911 | |||
| Sterimol/B4: 8.10732 | Sterimol/L: 20.3 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.014 | Positive charged surface: 486.806 | Negative charged surface: 194.514 | Volume: 376.75 | |||
| Hydrophobic surface: 557.838 | Hydrophilic surface: 129.176 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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