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| SMILES: | O(C)c1cc2c(ncc(NC(=O)NCC3[NH+](CCC3)CC)c2O)cc1 |
| InChI: | InChI=1/C18H24N4O3/c1-3-22-8-4-5-12(22)10-20-18(24)21-16-11-19-15-7-6-13(25-2)9-14(15)17(16)23/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,19,23)(H2,20,21,24)/p+1/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=50.5414 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.423 g/mol | logS: -2.45825 | SlogP: 1.1377 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.02728 | Sterimol/B1: 2.93773 | Sterimol/B2: 2.96735 | Sterimol/B3: 3.90688 | |||
| Sterimol/B4: 5.13478 | Sterimol/L: 20.8996 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 628.783 | Positive charged surface: 481.5 | Negative charged surface: 141.497 | Volume: 339.125 | |||
| Hydrophobic surface: 473.719 | Hydrophilic surface: 155.064 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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