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| SMILES: | s1c(ccc1-n1c2c(cccc2)cc1)C(=O)N1CC(CCC1)C(=O)NCCC(C)C |
| InChI: | InChI=1/C24H29N3O2S/c1-17(2)11-13-25-23(28)19-7-5-14-26(16-19)24(29)21-9-10-22(30-21)27-15-12-18-6-3-4-8-20(18)27/h3-4,6,8-10,12,15,17,19H,5,7,11,13-14,16H2,1-2H3,(H,25,28)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=96.2113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.581 g/mol | logS: -5.59157 | SlogP: 4.7065 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0617659 | Sterimol/B1: 2.97618 | Sterimol/B2: 3.29903 | Sterimol/B3: 5.98991 | |||
| Sterimol/B4: 6.1702 | Sterimol/L: 22.525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.033 | Positive charged surface: 459.857 | Negative charged surface: 268.18 | Volume: 417 | |||
| Hydrophobic surface: 607.162 | Hydrophilic surface: 126.871 | |||||
| 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.