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| SMILES: | O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)NC(C(C)C)C(=O)NC(Cc1ccccc1) C(=O)N |
| InChI: | InChI=1/C27H32N4O6/c1-17(2)23(26(35)29-20(24(28)33)15-18-9-5-3-6-10-18)30-25(34)21-13-14-22(32)31(21)27(36)37-16-19-11-7-4-8-12-19/h3-12,17,20-21,23H,13-16H2,1-2H3,(H2,28,33)(H,29,35)(H,30,34)/t20-,21+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=113.907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 508.575 g/mol | logS: -5.3055 | SlogP: 1.93417 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0418421 | Sterimol/B1: 3.07893 | Sterimol/B2: 4.31174 | Sterimol/B3: 4.64343 | |||
| Sterimol/B4: 8.06622 | Sterimol/L: 20.909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 801.339 | Positive charged surface: 508.815 | Negative charged surface: 292.524 | Volume: 479.375 | |||
| Hydrophobic surface: 583.477 | Hydrophilic surface: 217.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.