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| SMILES: | O1C2C(N(CC2)C(=O)C(NC(=O)C([NH+](C)C)C(CC)C)C(CC)C)C(=O)N2C( CCC2)C(=O)N\C=C/c2cc1ccc2OC |
| InChI: | InChI=1/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-26-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-19-23(44-26)12-13-25(22)43-7/h12-14,16,19-21,24,26-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/p+1/b16-14-/t20-,21+,24-,26-,27-,28-,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=165.191 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 612.792 g/mol | logS: -5.62734 | SlogP: 1.2251 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135538 | Sterimol/B1: 2.41342 | Sterimol/B2: 5.73247 | Sterimol/B3: 5.97796 | |||
| Sterimol/B4: 8.76393 | Sterimol/L: 22.0045 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 906.844 | Positive charged surface: 676.54 | Negative charged surface: 230.303 | Volume: 614.75 | |||
| Hydrophobic surface: 719.903 | Hydrophilic surface: 186.941 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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