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| SMILES: | O(C(=O)CCC)CC(O)C[NH+](Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC=C |
| InChI: | InChI=1/C26H38N2O3/c1-6-9-25(30)31-20-24(29)19-27(15-7-2)18-23-10-8-16-28(23)17-21-11-13-22(14-12-21)26(3,4)5/h7-8,10-14,16,24,29H,2,6,9,15,17-20H2,1,3-5H3/p+1/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.4867 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.609 g/mol | logS: -4.93578 | SlogP: 3.6418 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0811693 | Sterimol/B1: 2.9229 | Sterimol/B2: 3.60711 | Sterimol/B3: 5.74576 | |||
| Sterimol/B4: 10.5054 | Sterimol/L: 19.6711 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.889 | Positive charged surface: 566.392 | Negative charged surface: 239.498 | Volume: 467 | |||
| Hydrophobic surface: 595.702 | Hydrophilic surface: 210.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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