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| SMILES: | s1c2cc(n(c2cc1)CC)C(=O)N1CCC(CC1)C(=O)NCC(C)c1ccccc1 |
| InChI: | InChI=1/C24H29N3O2S/c1-3-27-20-11-14-30-22(20)15-21(27)24(29)26-12-9-19(10-13-26)23(28)25-16-17(2)18-7-5-4-6-8-18/h4-8,11,14-15,17,19H,3,9-10,12-13,16H2,1-2H3,(H,25,28)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.8886 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.581 g/mol | logS: -4.22418 | SlogP: 4.7612 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0565772 | Sterimol/B1: 2.63818 | Sterimol/B2: 4.2024 | Sterimol/B3: 5.24213 | |||
| Sterimol/B4: 7.14073 | Sterimol/L: 20.2793 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.621 | Positive charged surface: 448.424 | Negative charged surface: 279.197 | Volume: 417.75 | |||
| Hydrophobic surface: 631.254 | Hydrophilic surface: 96.367 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.