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| SMILES: | O(Cc1ccccc1)c1ccc(cc1OC)CC1(CCc2ccncc2)C(=O)NC(=O)NC1=O |
| InChI: | InChI=1/C26H25N3O5/c1-33-22-15-20(7-8-21(22)34-17-19-5-3-2-4-6-19)16-26(12-9-18-10-13-27-14-11-18)23(30)28-25(32)29-24(26)31/h2-8,10-11,13-15H,9,12,16-17H2,1H3,(H2,28,29,30,31,32) |
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Potential Energy Epot(MMFF94)=71.6781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 459.502 g/mol | logS: -4.94331 | SlogP: 3.46324 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0600552 | Sterimol/B1: 2.32344 | Sterimol/B2: 3.91805 | Sterimol/B3: 4.88297 | |||
| Sterimol/B4: 7.93854 | Sterimol/L: 21.9408 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.865 | Positive charged surface: 471.677 | Negative charged surface: 263.188 | Volume: 427.875 | |||
| Hydrophobic surface: 573.798 | Hydrophilic surface: 161.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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.