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| SMILES: | O(C)c1ccccc1NC(=O)\C=C(/O)\Nc1cc2c(N=C3N(CCCCC3)C2=O)cc1 |
| InChI: | InChI=1/C23H24N4O4/c1-31-19-8-5-4-7-18(19)26-22(29)14-21(28)24-15-10-11-17-16(13-15)23(30)27-12-6-2-3-9-20(27)25-17/h4-5,7-8,10-11,13-14,24,28H,2-3,6,9,12H2,1H3,(H,26,29)/b21-14- |
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Potential Energy Epot(MMFF94)=105.228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.469 g/mol | logS: -4.80066 | SlogP: 4.205 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0157016 | Sterimol/B1: 2.88578 | Sterimol/B2: 3.47325 | Sterimol/B3: 4.50995 | |||
| Sterimol/B4: 6.42126 | Sterimol/L: 21.2213 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.325 | Positive charged surface: 483.413 | Negative charged surface: 220.912 | Volume: 390.125 | |||
| Hydrophobic surface: 573.169 | Hydrophilic surface: 131.156 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | Oprea's lead like rule: 1 | ||||
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