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| SMILES: | O(C)c1c(cccc1OC)C([NH+]1CCCC1C(O)=O)c1ccncc1 |
| InChI: | InChI=1/C19H22N2O4/c1-24-16-7-3-5-14(18(16)25-2)17(13-8-10-20-11-9-13)21-12-4-6-15(21)19(22)23/h3,5,7-11,15,17H,4,6,12H2,1-2H3,(H,22,23)/p+1/t15-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=76.9677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.403 g/mol | logS: -2.39068 | SlogP: 1.4156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.310687 | Sterimol/B1: 4.92311 | Sterimol/B2: 4.96347 | Sterimol/B3: 5.66774 | |||
| Sterimol/B4: 6.69751 | Sterimol/L: 13.7926 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.684 | Positive charged surface: 454.329 | Negative charged surface: 121.354 | Volume: 337.375 | |||
| Hydrophobic surface: 473.031 | Hydrophilic surface: 102.653 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| 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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