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| SMILES: | O1C(CO)C(OC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1N1C=C(C)C(=O)NC1= O |
| InChI: | InChI=1/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(25(19-32)35-26)36-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25+,26+/m1/s1 |
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Potential Energy Epot(MMFF94)=144.523 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.552 g/mol | logS: -5.94179 | SlogP: 4.2381 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.211212 | Sterimol/B1: 4.8754 | Sterimol/B2: 5.34023 | Sterimol/B3: 5.53388 | |||
| Sterimol/B4: 6.94796 | Sterimol/L: 17.0108 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.903 | Positive charged surface: 441.3 | Negative charged surface: 281.603 | Volume: 456.25 | |||
| Hydrophobic surface: 561.711 | Hydrophilic surface: 161.192 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.