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| SMILES: | O(C)c1cc2C3[NH+](CC(CC)C(C3)CC3[NH2+]CCc4c3cc(OC)c(O)c4)CCc2 cc1OC |
| InChI: | InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20+,23-,24+/m1/s1 |
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Potential Energy Epot(MMFF94)=125.392 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 468.638 g/mol | logS: -4.44679 | SlogP: 2.38804 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.207015 | Sterimol/B1: 2.3259 | Sterimol/B2: 4.39632 | Sterimol/B3: 7.54545 | |||
| Sterimol/B4: 11.3324 | Sterimol/L: 18.1264 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 789.959 | Positive charged surface: 658.957 | Negative charged surface: 131.001 | Volume: 479.25 | |||
| Hydrophobic surface: 665.208 | Hydrophilic surface: 124.751 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 4 | ||||||
| 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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