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| SMILES: | O(CCCN(Cc1n(ccc1)Cc1ccc(cc1)C(C)(C)C)CC(O)CCC=C)C |
| InChI: | InChI=1/C26H40N2O2/c1-6-7-11-25(29)21-27(16-9-18-30-5)20-24-10-8-17-28(24)19-22-12-14-23(15-13-22)26(2,3)4/h6,8,10,12-15,17,25,29H,1,7,9,11,16,18-21H2,2-5H3/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=112.035 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.618 g/mol | logS: -4.88265 | SlogP: 5.5323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1211 | Sterimol/B1: 4.3583 | Sterimol/B2: 5.18057 | Sterimol/B3: 7.38244 | |||
| Sterimol/B4: 7.92905 | Sterimol/L: 17.7441 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.943 | Positive charged surface: 548.107 | Negative charged surface: 228.837 | Volume: 455.375 | |||
| Hydrophobic surface: 610.979 | Hydrophilic surface: 165.964 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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