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| SMILES: | Oc1cc(NC(=O)c2cc(ccc2)C(=O)Nc2cc(O)c(cc2)C=2NCCN=2)ccc1C=1NC CN=1 |
| InChI: | InChI=1/C26H24N6O4/c33-21-13-17(4-6-19(21)23-27-8-9-28-23)31-25(35)15-2-1-3-16(12-15)26(36)32-18-5-7-20(22(34)14-18)24-29-10-11-30-24/h1-7,12-14,33-34H,8-11H2,(H,27,28)(H,29,30)(H,31,35)(H,32,36) |
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Potential Energy Epot(MMFF94)=169.654 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.516 g/mol | logS: -5.38044 | SlogP: 2.302 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0105836 | Sterimol/B1: 2.56072 | Sterimol/B2: 3.1055 | Sterimol/B3: 3.13231 | |||
| Sterimol/B4: 9.04181 | Sterimol/L: 26.0359 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.046 | Positive charged surface: 556.281 | Negative charged surface: 236.766 | Volume: 442.125 | |||
| Hydrophobic surface: 539.13 | Hydrophilic surface: 253.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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.