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| SMILES: | O(C)c1ccc(-n2cc(c3c2ncnc3NC2CCCCC2)-c2ccccc2)cc1 |
| InChI: | InChI=1/C25H26N4O/c1-30-21-14-12-20(13-15-21)29-16-22(18-8-4-2-5-9-18)23-24(26-17-27-25(23)29)28-19-10-6-3-7-11-19/h2,4-5,8-9,12-17,19H,3,6-7,10-11H2,1H3,(H,26,27,28) |
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Potential Energy Epot(MMFF94)=100.769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.51 g/mol | logS: -7.58819 | SlogP: 5.8407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0491862 | Sterimol/B1: 3.13445 | Sterimol/B2: 3.75608 | Sterimol/B3: 3.77614 | |||
| Sterimol/B4: 8.15292 | Sterimol/L: 19.4745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.79 | Positive charged surface: 490.442 | Negative charged surface: 199.591 | Volume: 399.875 | |||
| Hydrophobic surface: 626.335 | Hydrophilic surface: 69.455 | |||||
| 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
