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| SMILES: | O1c2cc(N3C(=O)C4C(C5N(CCC5)C45c4c(NC5=O)cccc4)C3=O)ccc2OC1 |
| InChI: | InChI=1/C23H19N3O5/c27-20-18-15-6-3-9-25(15)23(13-4-1-2-5-14(13)24-22(23)29)19(18)21(28)26(20)12-7-8-16-17(10-12)31-11-30-16/h1-2,4-5,7-8,10,15,18-19H,3,6,9,11H2,(H,24,29)/t15-,18-,19+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=126.583 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.421 g/mol | logS: -4.20313 | SlogP: 2.158 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103676 | Sterimol/B1: 3.37759 | Sterimol/B2: 3.59258 | Sterimol/B3: 4.45763 | |||
| Sterimol/B4: 7.62341 | Sterimol/L: 16.3468 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 608.169 | Positive charged surface: 384.946 | Negative charged surface: 223.223 | Volume: 362.125 | |||
| Hydrophobic surface: 444.208 | Hydrophilic surface: 163.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.