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| SMILES: | Clc1cc2c(n(nc2-c2ccccc2)C(CC)C(=O)NC2CCCCC2C)cc1 |
| InChI: | InChI=1/C24H28ClN3O/c1-3-21(24(29)26-20-12-8-7-9-16(20)2)28-22-14-13-18(25)15-19(22)23(27-28)17-10-5-4-6-11-17/h4-6,10-11,13-16,20-21H,3,7-9,12H2,1-2H3,(H,26,29)/t16-,20-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.2714 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.961 g/mol | logS: -7.06554 | SlogP: 6.0982 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.15067 | Sterimol/B1: 2.54216 | Sterimol/B2: 2.62957 | Sterimol/B3: 8.11784 | |||
| Sterimol/B4: 8.98801 | Sterimol/L: 17.2099 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.777 | Positive charged surface: 411.25 | Negative charged surface: 287.84 | Volume: 405.875 | |||
| Hydrophobic surface: 632.706 | Hydrophilic surface: 71.071 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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.