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| SMILES: | S=C1N=C(NCc2ccc(cc2)C(=O)NC2CCCCCC2)c2c(N1)cccc2 |
| InChI: | InChI=1/C23H26N4OS/c28-22(25-18-7-3-1-2-4-8-18)17-13-11-16(12-14-17)15-24-21-19-9-5-6-10-20(19)26-23(29)27-21/h5-6,9-14,18H,1-4,7-8,15H2,(H,25,28)(H2,24,26,27,29) |
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Potential Energy Epot(MMFF94)=65.6452 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.554 g/mol | logS: -7.16802 | SlogP: 4.6524 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0333594 | Sterimol/B1: 2.43084 | Sterimol/B2: 3.287 | Sterimol/B3: 4.23161 | |||
| Sterimol/B4: 8.50306 | Sterimol/L: 20.7899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.304 | Positive charged surface: 428.768 | Negative charged surface: 278.537 | Volume: 395.875 | |||
| Hydrophobic surface: 544.907 | Hydrophilic surface: 162.397 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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: no related molecules available.