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| SMILES: | O(CC[NH+](C)C)c1cc(c2c(CC(CC2)C(C(=O)Nc2ncccc2)C)c1C)C |
| InChI: | InChI=1/C24H33N3O2/c1-16-14-22(29-13-12-27(4)5)18(3)21-15-19(9-10-20(16)21)17(2)24(28)26-23-8-6-7-11-25-23/h6-8,11,14,17,19H,9-10,12-13,15H2,1-5H3,(H,25,26,28)/p+1/t17-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.555 g/mol | logS: -4.51374 | SlogP: 2.60138 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0433914 | Sterimol/B1: 2.05612 | Sterimol/B2: 3.48669 | Sterimol/B3: 3.98716 | |||
| Sterimol/B4: 10.7855 | Sterimol/L: 18.7752 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.291 | Positive charged surface: 557.758 | Negative charged surface: 176.534 | Volume: 422.75 | |||
| Hydrophobic surface: 617.615 | Hydrophilic surface: 116.676 | |||||
| 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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