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| SMILES: | OC1CC(N(C1)C(=O)Nc1ccccc1)C(=O)NCCC=1CCCCC=1 |
| InChI: | InChI=1/C20H27N3O3/c24-17-13-18(19(25)21-12-11-15-7-3-1-4-8-15)23(14-17)20(26)22-16-9-5-2-6-10-16/h2,5-7,9-10,17-18,24H,1,3-4,8,11-14H2,(H,21,25)(H,22,26)/t17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.1166 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.454 g/mol | logS: -3.61019 | SlogP: 2.6604 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0583489 | Sterimol/B1: 2.48124 | Sterimol/B2: 3.49639 | Sterimol/B3: 3.61677 | |||
| Sterimol/B4: 10.6781 | Sterimol/L: 17.2522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.891 | Positive charged surface: 466.219 | Negative charged surface: 191.672 | Volume: 358.75 | |||
| Hydrophobic surface: 535.039 | Hydrophilic surface: 122.852 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.