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| SMILES: | s1c2c(nc1C1CC[NH+](CC1)CC(=O)NC1CCCc3c1cccc3)cccc2 |
| InChI: | InChI=1/C24H27N3OS/c28-23(25-20-10-5-7-17-6-1-2-8-19(17)20)16-27-14-12-18(13-15-27)24-26-21-9-3-4-11-22(21)29-24/h1-4,6,8-9,11,18,20H,5,7,10,12-16H2,(H,25,28)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=58.2532 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.574 g/mol | logS: -5.07861 | SlogP: 3.34787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0308103 | Sterimol/B1: 3.26696 | Sterimol/B2: 3.71463 | Sterimol/B3: 3.90463 | |||
| Sterimol/B4: 6.53379 | Sterimol/L: 22.3854 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 712.901 | Positive charged surface: 471.576 | Negative charged surface: 241.325 | Volume: 402.875 | |||
| Hydrophobic surface: 635.196 | Hydrophilic surface: 77.705 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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