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| SMILES: | S=C(Nc1cccc(C)c1C)N1CC(CCC1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C21H24N4S/c1-14-7-5-11-17(15(14)2)24-21(26)25-12-6-8-16(13-25)20-22-18-9-3-4-10-19(18)23-20/h3-5,7,9-11,16H,6,8,12-13H2,1-2H3,(H,22,23)(H,24,26)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.726 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.517 g/mol | logS: -5.918 | SlogP: 4.75614 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0589193 | Sterimol/B1: 3.15044 | Sterimol/B2: 4.98382 | Sterimol/B3: 5.15087 | |||
| Sterimol/B4: 5.3119 | Sterimol/L: 19.1831 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.277 | Positive charged surface: 381.883 | Negative charged surface: 250.394 | Volume: 360.625 | |||
| Hydrophobic surface: 542.581 | Hydrophilic surface: 89.696 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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