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| SMILES: | O=C(NC1CC[NH+](CC1)CC(=O)NC1CCC(CC1)C)c1ccc(cc1)C |
| InChI: | InChI=1/C22H33N3O2/c1-16-3-7-18(8-4-16)22(27)24-20-11-13-25(14-12-20)15-21(26)23-19-9-5-17(2)6-10-19/h3-4,7-8,17,19-20H,5-6,9-15H2,1-2H3,(H,23,26)(H,24,27)/p+1/t17-,19+ |
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Potential Energy Epot(MMFF94)=45.0753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.533 g/mol | logS: -4.58974 | SlogP: 1.46702 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0494555 | Sterimol/B1: 2.98446 | Sterimol/B2: 3.18422 | Sterimol/B3: 4.95065 | |||
| Sterimol/B4: 6.38267 | Sterimol/L: 21.9999 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.513 | Positive charged surface: 522.273 | Negative charged surface: 186.24 | Volume: 395.75 | |||
| Hydrophobic surface: 596.583 | Hydrophilic surface: 111.93 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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