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| SMILES: | O=C1N(CCc2ccc(cc2)C)C(CC1)(C(=O)NC1CCC(CC1)C)C |
| InChI: | InChI=1/C22H32N2O2/c1-16-4-8-18(9-5-16)13-15-24-20(25)12-14-22(24,3)21(26)23-19-10-6-17(2)7-11-19/h4-5,8-9,17,19H,6-7,10-15H2,1-3H3,(H,23,26)/t17-,19+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=72.2546 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 356.51 g/mol | logS: -4.67908 | SlogP: 3.61349 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0724498 | Sterimol/B1: 3.01036 | Sterimol/B2: 4.08044 | Sterimol/B3: 4.12573 | |||
| Sterimol/B4: 7.73166 | Sterimol/L: 18.6898 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.42 | Positive charged surface: 436.006 | Negative charged surface: 212.415 | Volume: 377.625 | |||
| Hydrophobic surface: 563.347 | Hydrophilic surface: 85.073 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.