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| SMILES: | O1C(NC(=O)C2CC3C([NH+](C2)C)Cc2c4c3cccc4[nH]c2)(C(C)C)C(=O)N 2C(Cc3ccccc3)C(=O)N3C(CCC3)C12O |
| InChI: | InChI=1/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/p+1/t23-,25-,27-,28+,29+,34-,35+/m1/s1 |
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Potential Energy Epot(MMFF94)=121.533 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 612.751 g/mol | logS: -5.57272 | SlogP: 1.30004 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.207896 | Sterimol/B1: 2.30907 | Sterimol/B2: 4.10091 | Sterimol/B3: 8.25042 | |||
| Sterimol/B4: 9.79745 | Sterimol/L: 19.3421 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 849.839 | Positive charged surface: 585.86 | Negative charged surface: 259.717 | Volume: 590.5 | |||
| Hydrophobic surface: 667.243 | Hydrophilic surface: 182.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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