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| SMILES: | O=C(NCC1N2CC(C(C1)CC2)C=C)c1cc2c(cc1)cccc2 |
| InChI: | InChI=1/C21H24N2O/c1-2-15-14-23-10-9-18(15)12-20(23)13-22-21(24)19-8-7-16-5-3-4-6-17(16)11-19/h2-8,11,15,18,20H,1,9-10,12-14H2,(H,22,24)/t15-,18-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=94.7821 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.436 g/mol | logS: -4.65049 | SlogP: 3.466 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.064611 | Sterimol/B1: 2.33555 | Sterimol/B2: 2.54155 | Sterimol/B3: 5.2552 | |||
| Sterimol/B4: 7.33801 | Sterimol/L: 16.7873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 590.253 | Positive charged surface: 375.168 | Negative charged surface: 203.48 | Volume: 328.5 | |||
| Hydrophobic surface: 511.49 | Hydrophilic surface: 78.763 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
