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| SMILES: | O=C(NC1CCCc2c1cccc2)CN(C)C1CCCCC1 |
| InChI: | InChI=1/C19H28N2O/c1-21(16-10-3-2-4-11-16)14-19(22)20-18-13-7-9-15-8-5-6-12-17(15)18/h5-6,8,12,16,18H,2-4,7,9-11,13-14H2,1H3,(H,20,22)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.8648 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.446 g/mol | logS: -3.8009 | SlogP: 3.54017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0556095 | Sterimol/B1: 2.12507 | Sterimol/B2: 3.77293 | Sterimol/B3: 5.36142 | |||
| Sterimol/B4: 6.13681 | Sterimol/L: 16.692 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.92 | Positive charged surface: 430.756 | Negative charged surface: 138.164 | Volume: 318.625 | |||
| Hydrophobic surface: 538.924 | Hydrophilic surface: 29.996 | |||||
| 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
