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| SMILES: | Clc1ccc(cc1)C1Nc2c(cc(cc2)C(=O)N2CCCCC2C)C2C1CC=C2 |
| InChI: | InChI=1/C25H27ClN2O/c1-16-5-2-3-14-28(16)25(29)18-10-13-23-22(15-18)20-6-4-7-21(20)24(27-23)17-8-11-19(26)12-9-17/h4,6,8-13,15-16,20-21,24,27H,2-3,5,7,14H2,1H3/t16-,20-,21+,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=177.124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.957 g/mol | logS: -5.47637 | SlogP: 6.2766 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0888173 | Sterimol/B1: 2.01914 | Sterimol/B2: 4.81398 | Sterimol/B3: 4.85694 | |||
| Sterimol/B4: 6.80596 | Sterimol/L: 17.6491 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.765 | Positive charged surface: 410.262 | Negative charged surface: 227.504 | Volume: 389.25 | |||
| Hydrophobic surface: 564.169 | Hydrophilic surface: 73.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.