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| SMILES: | Clc1cc2N(CCCC(=O)NCCCC)C(=O)c3cccnc3Oc2cc1 |
| InChI: | InChI=1/C20H22ClN3O3/c1-2-3-10-22-18(25)7-5-12-24-16-13-14(21)8-9-17(16)27-19-15(20(24)26)6-4-11-23-19/h4,6,8-9,11,13H,2-3,5,7,10,12H2,1H3,(H,22,25) |
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Potential Energy Epot(MMFF94)=83.3333 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.867 g/mol | logS: -4.47396 | SlogP: 4.184 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0563928 | Sterimol/B1: 3.61181 | Sterimol/B2: 3.94212 | Sterimol/B3: 4.79474 | |||
| Sterimol/B4: 7.27315 | Sterimol/L: 19.8797 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.194 | Positive charged surface: 416.667 | Negative charged surface: 253.527 | Volume: 359.75 | |||
| Hydrophobic surface: 548.141 | Hydrophilic surface: 122.053 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.