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| SMILES: | O=C([O-])c1cc2nc(n(c2cc1)CC(C)C)CCNC(=O)NCCC |
| InChI: | InChI=1/C18H26N4O3/c1-4-8-19-18(25)20-9-7-16-21-14-10-13(17(23)24)5-6-15(14)22(16)11-12(2)3/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,23,24)(H2,19,20,25)/p-1 |
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Potential Energy Epot(MMFF94)=-3.60056 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.423 g/mol | logS: -3.06881 | SlogP: 1.57387 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0355984 | Sterimol/B1: 3.39146 | Sterimol/B2: 3.55927 | Sterimol/B3: 5.01643 | |||
| Sterimol/B4: 5.3746 | Sterimol/L: 20.2608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.513 | Positive charged surface: 431.676 | Negative charged surface: 200.837 | Volume: 344.125 | |||
| Hydrophobic surface: 409.664 | Hydrophilic surface: 222.849 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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