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| SMILES: | O=C(Nc1ccccc1\N=C\c1cn(nc1C)C)C1CCC(C(=O)[O-])(C)C1(C)C |
| InChI: | InChI=1/C22H28N4O3/c1-14-15(13-26(5)25-14)12-23-17-8-6-7-9-18(17)24-19(27)16-10-11-22(4,20(28)29)21(16,2)3/h6-9,12-13,16H,10-11H2,1-5H3,(H,24,27)(H,28,29)/p-1/b23-12+/t16-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=79.2827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.483 g/mol | logS: -3.91076 | SlogP: 2.96922 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149325 | Sterimol/B1: 2.12781 | Sterimol/B2: 4.7564 | Sterimol/B3: 6.50768 | |||
| Sterimol/B4: 9.02442 | Sterimol/L: 14.7152 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.369 | Positive charged surface: 409.665 | Negative charged surface: 234.703 | Volume: 392.875 | |||
| Hydrophobic surface: 484.131 | Hydrophilic surface: 160.238 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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