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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)NCC(=O)[O-])C12CC3CC(C1)CC(C 2)C3 |
| InChI: | InChI=1/C24H29N3O4/c28-21(29)13-26-22(30)20(8-17-12-25-19-4-2-1-3-18(17)19)27-23(31)24-9-14-5-15(10-24)7-16(6-14)11-24/h1-4,12,14-16,20,25H,5-11,13H2,(H,26,30)(H,27,31)(H,28,29)/p-1/t14-,15+,16-,20-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.8915 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.505 g/mol | logS: -5.70911 | SlogP: 1.27767 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101744 | Sterimol/B1: 3.05228 | Sterimol/B2: 4.3115 | Sterimol/B3: 4.80789 | |||
| Sterimol/B4: 9.77819 | Sterimol/L: 15.0701 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.223 | Positive charged surface: 436.782 | Negative charged surface: 229.292 | Volume: 404 | |||
| Hydrophobic surface: 489.969 | Hydrophilic surface: 179.254 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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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