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| SMILES: | O(C(=O)C1CC2(C3[NH+](CCC2)CCC23C1N(c1c2cccc1)C(=O)C)CC)C |
| InChI: | InChI=1/C23H30N2O3/c1-4-22-10-7-12-24-13-11-23(21(22)24)17-8-5-6-9-18(17)25(15(2)26)19(23)16(14-22)20(27)28-3/h5-6,8-9,16,19,21H,4,7,10-14H2,1-3H3/p+1/t16-,19-,21+,22+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.364 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.512 g/mol | logS: -3.5064 | SlogP: 1.6998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.301447 | Sterimol/B1: 2.439 | Sterimol/B2: 6.26048 | Sterimol/B3: 7.29701 | |||
| Sterimol/B4: 7.57898 | Sterimol/L: 13.2491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 586.48 | Positive charged surface: 437.956 | Negative charged surface: 148.523 | Volume: 384.625 | |||
| Hydrophobic surface: 508.014 | Hydrophilic surface: 78.466 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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