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| SMILES: | O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCCC1C |
| InChI: | InChI=1/C25H28N2O2/c1-3-29-19-14-12-18(13-15-19)24-16-21(20-9-5-7-11-23(20)26-24)25(28)27-22-10-6-4-8-17(22)2/h5,7,9,11-17,22H,3-4,6,8,10H2,1-2H3,(H,27,28)/t17-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.896 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.511 g/mol | logS: -6.56523 | SlogP: 5.609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0733264 | Sterimol/B1: 3.87476 | Sterimol/B2: 4.32068 | Sterimol/B3: 4.56379 | |||
| Sterimol/B4: 10.4365 | Sterimol/L: 16.376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.954 | Positive charged surface: 438.03 | Negative charged surface: 238.853 | Volume: 395.125 | |||
| Hydrophobic surface: 600.624 | Hydrophilic surface: 87.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.