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| SMILES: | O=C(NCc1cccnc1)CC(CCCCCC)CC(=O)NCc1cccnc1 |
| InChI: | InChI=1/C23H32N4O2/c1-2-3-4-5-8-19(13-22(28)26-17-20-9-6-11-24-15-20)14-23(29)27-18-21-10-7-12-25-16-21/h6-7,9-12,15-16,19H,2-5,8,13-14,17-18H2,1H3,(H,26,28)(H,27,29) |
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Potential Energy Epot(MMFF94)=49.5861 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.535 g/mol | logS: -4.01213 | SlogP: 4.3088 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0527212 | Sterimol/B1: 2.47697 | Sterimol/B2: 3.37984 | Sterimol/B3: 3.62931 | |||
| Sterimol/B4: 14.5244 | Sterimol/L: 19.7222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 783.982 | Positive charged surface: 598.668 | Negative charged surface: 185.314 | Volume: 413.375 | |||
| Hydrophobic surface: 640.817 | Hydrophilic surface: 143.165 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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.