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| SMILES: | O1C2C(N(CC2)C(=O)C(NC(=O)C([NH+](C)C)Cc2ccccc2)C(CC)C)C(=O)N C(C(CC)C)C(=O)N\C=C/c2ccc1cc2 |
| InChI: | InChI=1/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/p+1/b20-18-/t23-,24-,28+,29+,30-,31+,32-/m0/s1 |
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Potential Energy Epot(MMFF94)=189.146 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 632.826 g/mol | logS: -6.95994 | SlogP: 1.95297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.164957 | Sterimol/B1: 3.30231 | Sterimol/B2: 3.34652 | Sterimol/B3: 7.79438 | |||
| Sterimol/B4: 10.9889 | Sterimol/L: 19.8444 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 951.853 | Positive charged surface: 655.895 | Negative charged surface: 295.958 | Volume: 646.375 | |||
| Hydrophobic surface: 774.506 | Hydrophilic surface: 177.347 | |||||
| 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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