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| SMILES: | OC1CCCCC1NC1CCN(CC1)CC(O)Cn1c2c(cccc2)cc1 |
| InChI: | InChI=1/C22H33N3O2/c26-19(16-25-14-9-17-5-1-3-7-21(17)25)15-24-12-10-18(11-13-24)23-20-6-2-4-8-22(20)27/h1,3,5,7,9,14,18-20,22-23,26-27H,2,4,6,8,10-13,15-16H2/t19-,20-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=64.2911 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.525 g/mol | logS: -2.33684 | SlogP: 2.6261 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0468747 | Sterimol/B1: 2.54722 | Sterimol/B2: 3.13243 | Sterimol/B3: 4.05396 | |||
| Sterimol/B4: 6.96677 | Sterimol/L: 19.8477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.445 | Positive charged surface: 495.874 | Negative charged surface: 176.979 | Volume: 387.875 | |||
| Hydrophobic surface: 573.206 | Hydrophilic surface: 105.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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
