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| SMILES: | Oc1ccccc1\C=N\C1C2C3=C(CC1CCC2)CCCC3 |
| InChI: | InChI=1/C20H25NO/c22-19-11-4-2-7-16(19)13-21-20-15-8-5-10-18(20)17-9-3-1-6-14(17)12-15/h2,4,7,11,13,15,18,20,22H,1,3,5-6,8-10,12H2/b21-13+/t15-,18+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.0919 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 295.426 g/mol | logS: -4.15 | SlogP: 4.8703 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12 | Sterimol/B1: 2.69687 | Sterimol/B2: 3.99045 | Sterimol/B3: 4.11473 | |||
| Sterimol/B4: 5.96749 | Sterimol/L: 16.4859 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 538.99 | Positive charged surface: 392.997 | Negative charged surface: 145.993 | Volume: 310 | |||
| Hydrophobic surface: 498.97 | Hydrophilic surface: 40.02 | |||||
| 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: no related molecules available.