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| SMILES: | O1CCOc2c1cc(NC(=O)C[NH+]1CCC(NC(=O)Cc3cc(OC)c(OC)cc3)CC1)cc2 |
| InChI: | InChI=1/C25H31N3O6/c1-31-20-5-3-17(13-22(20)32-2)14-24(29)26-18-7-9-28(10-8-18)16-25(30)27-19-4-6-21-23(15-19)34-12-11-33-21/h3-6,13,15,18H,7-12,14,16H2,1-2H3,(H,26,29)(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=104.564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 470.546 g/mol | logS: -4.36515 | SlogP: 0.81967 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0674354 | Sterimol/B1: 2.48602 | Sterimol/B2: 3.12145 | Sterimol/B3: 6.6755 | |||
| Sterimol/B4: 10.5828 | Sterimol/L: 20.7065 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 808.914 | Positive charged surface: 641.205 | Negative charged surface: 167.709 | Volume: 453.5 | |||
| Hydrophobic surface: 676.459 | Hydrophilic surface: 132.455 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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