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| SMILES: | Clc1ccc(N2C(=O)C3C(C4N(CCC4)C34c3c(NC4=O)c(ccc3)C(=O)[O-])C2 =O)cc1 |
| InChI: | InChI=1/C23H18ClN3O5/c24-11-6-8-12(9-7-11)27-19(28)16-15-5-2-10-26(15)23(17(16)20(27)29)14-4-1-3-13(21(30)31)18(14)25-22(23)32/h1,3-4,6-9,15-17H,2,5,10H2,(H,25,32)(H,30,31)/p-1/t15-,16+,17-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.5887 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.858 g/mol | logS: -5.21217 | SlogP: 1.4462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135904 | Sterimol/B1: 2.40109 | Sterimol/B2: 5.29364 | Sterimol/B3: 5.53765 | |||
| Sterimol/B4: 6.03527 | Sterimol/L: 16.8995 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.421 | Positive charged surface: 310.451 | Negative charged surface: 309.97 | Volume: 378.75 | |||
| Hydrophobic surface: 456.517 | Hydrophilic surface: 163.904 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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