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| SMILES: | O(C)c1cc(ccc1OC)CNC(=O)CC1CCN(CC1CC)C(=O)c1cccnc1 |
| InChI: | InChI=1/C24H31N3O4/c1-4-18-16-27(24(29)20-6-5-10-25-15-20)11-9-19(18)13-23(28)26-14-17-7-8-21(30-2)22(12-17)31-3/h5-8,10,12,15,18-19H,4,9,11,13-14,16H2,1-3H3,(H,26,28)/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=121.318 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.529 g/mol | logS: -3.43573 | SlogP: 3.56 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0633457 | Sterimol/B1: 2.42854 | Sterimol/B2: 3.33206 | Sterimol/B3: 6.02029 | |||
| Sterimol/B4: 6.59172 | Sterimol/L: 22.0694 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.143 | Positive charged surface: 561.692 | Negative charged surface: 163.451 | Volume: 419.75 | |||
| Hydrophobic surface: 601.953 | Hydrophilic surface: 123.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.