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| SMILES: | Clc1ccc(OCC(=O)Nc2cc(C(=O)NCc3cccnc3)c(N3CCC(CC3)C)cc2)cc1 |
| InChI: | InChI=1/C27H29ClN4O3/c1-19-10-13-32(14-11-19)25-9-6-22(31-26(33)18-35-23-7-4-21(28)5-8-23)15-24(25)27(34)30-17-20-3-2-12-29-16-20/h2-9,12,15-16,19H,10-11,13-14,17-18H2,1H3,(H,30,34)(H,31,33) |
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Potential Energy Epot(MMFF94)=171.762 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 493.007 g/mol | logS: -6.01865 | SlogP: 5.1852 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412804 | Sterimol/B1: 2.25051 | Sterimol/B2: 3.67243 | Sterimol/B3: 3.89135 | |||
| Sterimol/B4: 13.2891 | Sterimol/L: 22.1611 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 832.054 | Positive charged surface: 541.526 | Negative charged surface: 290.528 | Volume: 467.375 | |||
| Hydrophobic surface: 698.332 | Hydrophilic surface: 133.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.