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| SMILES: | s1cc(nc1NC(=O)CN(C(=O)C(CC)c1ccccc1)C1CCCCC1)C |
| InChI: | InChI=1/C22H29N3O2S/c1-3-19(17-10-6-4-7-11-17)21(27)25(18-12-8-5-9-13-18)14-20(26)24-22-23-16(2)15-28-22/h4,6-7,10-11,15,18-19H,3,5,8-9,12-14H2,1-2H3,(H,23,24,26)/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.8397 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.559 g/mol | logS: -5.45581 | SlogP: 4.74512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120599 | Sterimol/B1: 2.33896 | Sterimol/B2: 2.52488 | Sterimol/B3: 6.31319 | |||
| Sterimol/B4: 9.328 | Sterimol/L: 18.3126 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.579 | Positive charged surface: 432.64 | Negative charged surface: 234.939 | Volume: 394.375 | |||
| Hydrophobic surface: 567.015 | Hydrophilic surface: 100.564 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.