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| SMILES: | O1C(NC(=O)C2CC3C([NH+](C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2C(C c3ccccc3)C(=O)N3C(CCC3)C12O |
| InChI: | InChI=1/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/p+1/t21-,23-,25-,26+,27+,32-,33+/m1/s1 |
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Potential Energy Epot(MMFF94)=107.244 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 584.697 g/mol | logS: -5.16918 | SlogP: 0.66394 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.12837 | Sterimol/B1: 2.17585 | Sterimol/B2: 4.94938 | Sterimol/B3: 7.16664 | |||
| Sterimol/B4: 8.84745 | Sterimol/L: 19.0432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 817.901 | Positive charged surface: 551.561 | Negative charged surface: 261.679 | Volume: 557.875 | |||
| Hydrophobic surface: 644.142 | Hydrophilic surface: 173.759 | |||||
| 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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