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| SMILES: | S=C(Nc1ccc(cc1C)C)N1CC(CCC1)c1[nH]c2c(n1)cccc2 |
| InChI: | InChI=1/C21H24N4S/c1-14-9-10-17(15(2)12-14)24-21(26)25-11-5-6-16(13-25)20-22-18-7-3-4-8-19(18)23-20/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,23)(H,24,26)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=107.347 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: 0.0508554 | Sterimol/B1: 2.20048 | Sterimol/B2: 3.60347 | Sterimol/B3: 4.22095 | |||
| Sterimol/B4: 7.559 | Sterimol/L: 19.6822 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.218 | Positive charged surface: 396.029 | Negative charged surface: 246.189 | Volume: 361 | |||
| Hydrophobic surface: 551.768 | Hydrophilic surface: 90.45 | |||||
| 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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