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| SMILES: | S(CC(=O)NCc1ccccc1)c1nc(NC2CCCCC2)c2c(n1)cccc2 |
| InChI: | InChI=1/C23H26N4OS/c28-21(24-15-17-9-3-1-4-10-17)16-29-23-26-20-14-8-7-13-19(20)22(27-23)25-18-11-5-2-6-12-18/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15-16H2,(H,24,28)(H,25,26,27) |
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Potential Energy Epot(MMFF94)=49.9771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.554 g/mol | logS: -7.27689 | SlogP: 5.0493 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0321531 | Sterimol/B1: 3.60242 | Sterimol/B2: 3.75659 | Sterimol/B3: 5.24064 | |||
| Sterimol/B4: 7.27099 | Sterimol/L: 20.785 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.866 | Positive charged surface: 469.737 | Negative charged surface: 260.151 | Volume: 398.5 | |||
| Hydrophobic surface: 609.354 | Hydrophilic surface: 126.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.