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| SMILES: | O=C1Nc2cc(NC(=O)COC(=O)C(NC(=O)Cc3c4c(ccc3)cccc4)C(C)C)ccc2N 1 |
| InChI: | InChI=1/C26H26N4O5/c1-15(2)24(30-22(31)12-17-8-5-7-16-6-3-4-9-19(16)17)25(33)35-14-23(32)27-18-10-11-20-21(13-18)29-26(34)28-20/h3-11,13,15,24H,12,14H2,1-2H3,(H,27,32)(H,30,31)(H2,28,29,34)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=134.625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.517 g/mol | logS: -6.82738 | SlogP: 3.66237 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0307587 | Sterimol/B1: 3.20121 | Sterimol/B2: 3.22562 | Sterimol/B3: 4.34139 | |||
| Sterimol/B4: 6.32081 | Sterimol/L: 22.4857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 769.152 | Positive charged surface: 487.616 | Negative charged surface: 274.317 | Volume: 440.125 | |||
| Hydrophobic surface: 520.109 | Hydrophilic surface: 249.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.