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| SMILES: | s1cccc1C(=O)N1CCCC1C(=O)NCC(N(C)C)c1ccccc1 |
| InChI: | InChI=1/C20H25N3O2S/c1-22(2)17(15-8-4-3-5-9-15)14-21-19(24)16-10-6-12-23(16)20(25)18-11-7-13-26-18/h3-5,7-9,11,13,16-17H,6,10,12,14H2,1-2H3,(H,21,24)/t16-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=138.488 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.505 g/mol | logS: -3.62243 | SlogP: 2.8673 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0607317 | Sterimol/B1: 3.02227 | Sterimol/B2: 3.36089 | Sterimol/B3: 4.77874 | |||
| Sterimol/B4: 6.86073 | Sterimol/L: 18.1399 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 634.569 | Positive charged surface: 420.129 | Negative charged surface: 214.44 | Volume: 359.375 | |||
| Hydrophobic surface: 582.756 | Hydrophilic surface: 51.813 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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