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| SMILES: | O(Cc1ccccc1)c1ccccc1C([NH+]1CCCCC1C(O)=O)Cc1ncccc1 |
| InChI: | InChI=1/C26H28N2O3/c29-26(30)23-14-7-9-17-28(23)24(18-21-12-6-8-16-27-21)22-13-4-5-15-25(22)31-19-20-10-2-1-3-11-20/h1-6,8,10-13,15-16,23-24H,7,9,14,17-19H2,(H,29,30)/p+1/t23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=73.2626 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.529 g/mol | logS: -4.52436 | SlogP: 3.82827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.390673 | Sterimol/B1: 4.94725 | Sterimol/B2: 5.06885 | Sterimol/B3: 5.39504 | |||
| Sterimol/B4: 8.79225 | Sterimol/L: 13.4389 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.157 | Positive charged surface: 426.663 | Negative charged surface: 192.494 | Volume: 425.125 | |||
| Hydrophobic surface: 553.549 | Hydrophilic surface: 65.608 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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