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| SMILES: | O(CC)c1ccc(-n2cc(c3c2ncnc3NC2CCCCC2)-c2ccccc2)cc1 |
| InChI: | InChI=1/C26H28N4O/c1-2-31-22-15-13-21(14-16-22)30-17-23(19-9-5-3-6-10-19)24-25(27-18-28-26(24)30)29-20-11-7-4-8-12-20/h3,5-6,9-10,13-18,20H,2,4,7-8,11-12H2,1H3,(H,27,28,29) |
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Potential Energy Epot(MMFF94)=98.6663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.537 g/mol | logS: -7.9154 | SlogP: 6.2308 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0396773 | Sterimol/B1: 3.39497 | Sterimol/B2: 3.51676 | Sterimol/B3: 4.07712 | |||
| Sterimol/B4: 7.69288 | Sterimol/L: 20.3443 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.545 | Positive charged surface: 498.667 | Negative charged surface: 216.955 | Volume: 418.125 | |||
| Hydrophobic surface: 632.032 | Hydrophilic surface: 88.513 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 0 | ||||
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Ions/Tautomers related molecules
