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| SMILES: | S(C(=O)CCCC[n+]1ccccc1)c1ccccc1C(=O)NCCCC(=O)N |
| InChI: | InChI=1/C21H25N3O3S/c22-19(25)11-8-13-23-21(27)17-9-2-3-10-18(17)28-20(26)12-4-7-16-24-14-5-1-6-15-24/h1-3,5-6,9-10,14-15H,4,7-8,11-13,16H2,(H2-,22,23,25,27)/p+1 |
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Potential Energy Epot(MMFF94)=71.1316 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 400.523 g/mol | logS: -3.99325 | SlogP: 2.725 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0319677 | Sterimol/B1: 3.3351 | Sterimol/B2: 3.75557 | Sterimol/B3: 5.40874 | |||
| Sterimol/B4: 9.86387 | Sterimol/L: 18.5702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.45 | Positive charged surface: 496.193 | Negative charged surface: 235.257 | Volume: 388.625 | |||
| Hydrophobic surface: 516.583 | Hydrophilic surface: 214.867 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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.