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| SMILES: | O1CCCC1CNC(=O)c1cn(nc1-c1ccc(OC)cc1OC)-c1ccccc1 |
| InChI: | InChI=1/C23H25N3O4/c1-28-17-10-11-19(21(13-17)29-2)22-20(23(27)24-14-18-9-6-12-30-18)15-26(25-22)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,18H,6,9,12,14H2,1-2H3,(H,24,27)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=110.516 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 407.47 g/mol | logS: -4.87588 | SlogP: 3.4653 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0797356 | Sterimol/B1: 2.32629 | Sterimol/B2: 2.50201 | Sterimol/B3: 5.62238 | |||
| Sterimol/B4: 14.5133 | Sterimol/L: 16.3201 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.051 | Positive charged surface: 515.019 | Negative charged surface: 209.032 | Volume: 395.5 | |||
| Hydrophobic surface: 644.828 | Hydrophilic surface: 79.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.