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| SMILES: | O1C2C(N(CC2)C(=O)C(NC(=O)C([NH+](C)C)C)C(C)C)C(=O)NC(Cc2cccc c2)C(=O)N\C=C/c2cc1ccc2OC |
| InChI: | InChI=1/C33H43N5O6/c1-20(2)28(36-30(39)21(3)37(4)5)33(42)38-17-15-27-29(38)32(41)35-25(18-22-10-8-7-9-11-22)31(40)34-16-14-23-19-24(44-27)12-13-26(23)43-6/h7-14,16,19-21,25,27-29H,15,17-18H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)/p+1/b16-14-/t21-,25-,27-,28-,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=159.938 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 606.744 g/mol | logS: -5.57634 | SlogP: 0.54527 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.144308 | Sterimol/B1: 2.96741 | Sterimol/B2: 6.14427 | Sterimol/B3: 6.64631 | |||
| Sterimol/B4: 7.72741 | Sterimol/L: 21.0536 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 880.242 | Positive charged surface: 632.945 | Negative charged surface: 247.297 | Volume: 603 | |||
| Hydrophobic surface: 691.265 | Hydrophilic surface: 188.977 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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