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| SMILES: | OCCCNC(=O)c1cc(NC(=O)/C(/NC(=O)c2ccccc2)=C/c2ccccc2)ccc1 |
| InChI: | InChI=1/C26H25N3O4/c30-16-8-15-27-24(31)21-13-7-14-22(18-21)28-26(33)23(17-19-9-3-1-4-10-19)29-25(32)20-11-5-2-6-12-20/h1-7,9-14,17-18,30H,8,15-16H2,(H,27,31)(H,28,33)(H,29,32)/b23-17- |
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Potential Energy Epot(MMFF94)=149.658 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.503 g/mol | logS: -6.01207 | SlogP: 3.2084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.043255 | Sterimol/B1: 2.49687 | Sterimol/B2: 3.41732 | Sterimol/B3: 4.96273 | |||
| Sterimol/B4: 9.2321 | Sterimol/L: 21.6307 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.333 | Positive charged surface: 451.901 | Negative charged surface: 314.431 | Volume: 429.5 | |||
| Hydrophobic surface: 606.888 | Hydrophilic surface: 159.445 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.