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| SMILES: | Clc1ccc(cc1)C(N1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C26H33ClN2O/c27-23-13-11-22(12-14-23)25(26(30)28-24-9-5-2-6-10-24)29-17-15-21(16-18-29)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,21,24-25H,2,5-6,9-10,15-19H2,(H,28,30)/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=98.9597 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.016 g/mol | logS: -6.40586 | SlogP: 5.88017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0657844 | Sterimol/B1: 3.47258 | Sterimol/B2: 4.37484 | Sterimol/B3: 4.89507 | |||
| Sterimol/B4: 7.93408 | Sterimol/L: 19.7324 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 733.224 | Positive charged surface: 477.219 | Negative charged surface: 256.005 | Volume: 433.375 | |||
| Hydrophobic surface: 712.782 | Hydrophilic surface: 20.442 | |||||
| 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
