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| SMILES: | S1CC(N(C(=O)c2ccccc2)C1CCC)C(=O)NCCC[NH+]1CCCCC1C |
| InChI: | InChI=1/C23H35N3O2S/c1-3-10-21-26(23(28)19-12-5-4-6-13-19)20(17-29-21)22(27)24-14-9-16-25-15-8-7-11-18(25)2/h4-6,12-13,18,20-21H,3,7-11,14-17H2,1-2H3,(H,24,27)/p+1/t18-,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.2923 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.626 g/mol | logS: -4.81987 | SlogP: 2.334 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0640247 | Sterimol/B1: 3.34302 | Sterimol/B2: 4.36428 | Sterimol/B3: 4.47108 | |||
| Sterimol/B4: 7.68689 | Sterimol/L: 20.0783 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.568 | Positive charged surface: 533.296 | Negative charged surface: 206.273 | Volume: 432.5 | |||
| Hydrophobic surface: 604.196 | Hydrophilic surface: 135.372 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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