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| SMILES: | O(C)c1cc(ccc1)C(=O)\N=C(/OCCC)\NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C22H26N2O3/c1-3-14-27-22(24-21(25)17-10-6-11-18(15-17)26-2)23-20-13-7-9-16-8-4-5-12-19(16)20/h4-6,8,10-12,15,20H,3,7,9,13-14H2,1-2H3,(H,23,24,25)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.5688 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.461 g/mol | logS: -5.33803 | SlogP: 4.38067 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.19238 | Sterimol/B1: 2.06085 | Sterimol/B2: 4.5162 | Sterimol/B3: 5.5959 | |||
| Sterimol/B4: 11.1772 | Sterimol/L: 15.415 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.881 | Positive charged surface: 462.548 | Negative charged surface: 203.332 | Volume: 370.25 | |||
| Hydrophobic surface: 589.601 | Hydrophilic surface: 76.28 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.