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| SMILES: | Clc1cc(ccc1)Cn1cc(c2c1cccc2)CC(=O)NC1CCCC(C)C1C |
| InChI: | InChI=1/C25H29ClN2O/c1-17-7-5-11-23(18(17)2)27-25(29)14-20-16-28(24-12-4-3-10-22(20)24)15-19-8-6-9-21(26)13-19/h3-4,6,8-10,12-13,16-18,23H,5,7,11,14-15H2,1-2H3,(H,27,29)/t17-,18-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=86.7775 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.973 g/mol | logS: -6.46671 | SlogP: 6.09277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0605902 | Sterimol/B1: 3.20041 | Sterimol/B2: 4.63652 | Sterimol/B3: 5.40839 | |||
| Sterimol/B4: 5.85153 | Sterimol/L: 20.3377 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.908 | Positive charged surface: 422.52 | Negative charged surface: 278.667 | Volume: 413.5 | |||
| Hydrophobic surface: 621.076 | Hydrophilic surface: 83.832 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.