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| SMILES: | O=C(Nc1ccc(cc1)C(NC)=N)Nc1ccc(NC(=O)Nc2ccc(cc2)C(NC)=N)cc1 |
| InChI: | InChI=1/C24H26N8O2/c1-27-21(25)15-3-7-17(8-4-15)29-23(33)31-19-11-13-20(14-12-19)32-24(34)30-18-9-5-16(6-10-18)22(26)28-2/h3-14H,1-2H3,(H2,25,27)(H2,26,28)(H2,29,31,33)(H2,30,32,34) |
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Potential Energy Epot(MMFF94)=106.119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.526 g/mol | logS: -5.813 | SlogP: 4.06414 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0407178 | Sterimol/B1: 3.39197 | Sterimol/B2: 4.10083 | Sterimol/B3: 4.79657 | |||
| Sterimol/B4: 5.85321 | Sterimol/L: 26.7465 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 804.608 | Positive charged surface: 546.914 | Negative charged surface: 257.694 | Volume: 437.5 | |||
| Hydrophobic surface: 557.198 | Hydrophilic surface: 247.41 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | 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.