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| SMILES: | O=C(Nc1cc(NC(=O)Nc2ccc(cc2)/C(=N/C)/NC)ccc1)Nc1ccc(cc1)/C(=N \C)/NC |
| InChI: | InChI=1/C26H30N8O2/c1-27-23(28-2)17-8-12-19(13-9-17)31-25(35)33-21-6-5-7-22(16-21)34-26(36)32-20-14-10-18(11-15-20)24(29-3)30-4/h5-16H,1-4H3,(H,27,28)(H,29,30)(H2,31,33,35)(H2,32,34,36) |
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Potential Energy Epot(MMFF94)=182.116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 486.58 g/mol | logS: -5.60102 | SlogP: 4.1662 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.014082 | Sterimol/B1: 3.04109 | Sterimol/B2: 3.91419 | Sterimol/B3: 4.17168 | |||
| Sterimol/B4: 9.42941 | Sterimol/L: 25.8729 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 846.615 | Positive charged surface: 631.56 | Negative charged surface: 215.054 | Volume: 471 | |||
| Hydrophobic surface: 660.153 | Hydrophilic surface: 186.462 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.