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| SMILES: | O=C(NC1CCCC(C)C1C)CCc1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C21H30N2O/c1-4-23-14-17(18-9-5-6-11-20(18)23)12-13-21(24)22-19-10-7-8-15(2)16(19)3/h5-6,9,11,14-16,19H,4,7-8,10,12-13H2,1-3H3,(H,22,24)/t15-,16-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.1339 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.484 g/mol | logS: -4.17365 | SlogP: 4.80107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.045979 | Sterimol/B1: 2.22149 | Sterimol/B2: 3.60783 | Sterimol/B3: 3.71898 | |||
| Sterimol/B4: 7.69931 | Sterimol/L: 18.3462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.196 | Positive charged surface: 441.714 | Negative charged surface: 181.758 | Volume: 355.625 | |||
| Hydrophobic surface: 524.628 | Hydrophilic surface: 102.568 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: no related molecules available.