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| SMILES: | O=C1N(C(Cc2ccccc2)C(=O)NC(CCCC)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C23H25N3O5/c1-2-3-12-18(22(29)30)24-20(27)19(14-15-9-5-4-6-10-15)26-21(28)16-11-7-8-13-17(16)25-23(26)31/h4-11,13,18-19H,2-3,12,14H2,1H3,(H,24,27)(H,25,31)(H,29,30)/p-1/t18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.942 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.461 g/mol | logS: -5.64956 | SlogP: 1.71047 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234508 | Sterimol/B1: 2.68935 | Sterimol/B2: 3.43683 | Sterimol/B3: 7.65964 | |||
| Sterimol/B4: 8.10085 | Sterimol/L: 15.122 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.659 | Positive charged surface: 395.784 | Negative charged surface: 296.875 | Volume: 399.625 | |||
| Hydrophobic surface: 503.497 | Hydrophilic surface: 189.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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