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| SMILES: | s1ccc(C)c1CN(Cc1ccccc1)C(=O)CN(C(=O)NCC)C1CCCCC1 |
| InChI: | InChI=1/C24H33N3O2S/c1-3-25-24(29)27(21-12-8-5-9-13-21)18-23(28)26(16-20-10-6-4-7-11-20)17-22-19(2)14-15-30-22/h4,6-7,10-11,14-15,21H,3,5,8-9,12-13,16-18H2,1-2H3,(H,25,29) |
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Potential Energy Epot(MMFF94)=61.7717 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.613 g/mol | logS: -4.86621 | SlogP: 5.48232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.121428 | Sterimol/B1: 2.39796 | Sterimol/B2: 2.41587 | Sterimol/B3: 5.10438 | |||
| Sterimol/B4: 12.8218 | Sterimol/L: 15.1448 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.018 | Positive charged surface: 467.576 | Negative charged surface: 227.443 | Volume: 432.625 | |||
| Hydrophobic surface: 629.315 | Hydrophilic surface: 65.703 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.