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| SMILES: | S=C(N(CCc1[nH+]c2c([nH]1)cccc2)C1CCCC1)Nc1cc(C)c(cc1)C |
| InChI: | InChI=1/C23H28N4S/c1-16-11-12-18(15-17(16)2)24-23(28)27(19-7-3-4-8-19)14-13-22-25-20-9-5-6-10-21(20)26-22/h5-6,9-12,15,19H,3-4,7-8,13-14H2,1-2H3,(H,24,28)(H,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=62.6392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.579 g/mol | logS: -6.73604 | SlogP: 4.78291 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.042182 | Sterimol/B1: 2.41832 | Sterimol/B2: 3.60195 | Sterimol/B3: 3.81952 | |||
| Sterimol/B4: 9.67349 | Sterimol/L: 19.2763 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.191 | Positive charged surface: 447.472 | Negative charged surface: 239.718 | Volume: 403.875 | |||
| Hydrophobic surface: 590.245 | Hydrophilic surface: 96.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 0 | ||||||
| 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
