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| SMILES: | O1c2ccc(\C=C/NC(=O)C(NC(=O)C(NC(=O)C([NH+](C)C)CC(C)C)C1C(C) C)Cc1c3c([nH]c1)cccc3)cc2 |
| InChI: | InChI=1/C33H43N5O4/c1-20(2)17-28(38(5)6)32(40)37-29-30(21(3)4)42-24-13-11-22(12-14-24)15-16-34-31(39)27(36-33(29)41)18-23-19-35-26-10-8-7-9-25(23)26/h7-16,19-21,27-30,35H,17-18H2,1-6H3,(H,34,39)(H,36,41)(H,37,40)/p+1/b16-15-/t27-,28+,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=140.182 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 574.746 g/mol | logS: -6.63088 | SlogP: 2.44327 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.373306 | Sterimol/B1: 2.3014 | Sterimol/B2: 5.62965 | Sterimol/B3: 7.31595 | |||
| Sterimol/B4: 11.2124 | Sterimol/L: 16.8206 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.853 | Positive charged surface: 549.162 | Negative charged surface: 253.582 | Volume: 585.5 | |||
| Hydrophobic surface: 624.091 | Hydrophilic surface: 182.762 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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