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| SMILES: | o1cccc1C([NH+]1CCCC1)CNC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C |
| InChI: | InChI=1/C23H31N3O4/c1-16(2)21(25-22(27)17-8-10-18(29-3)11-9-17)23(28)24-15-19(20-7-6-14-30-20)26-12-4-5-13-26/h6-11,14,16,19,21H,4-5,12-13,15H2,1-3H3,(H,24,28)(H,25,27)/p+1/t19-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.4386 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 414.526 g/mol | logS: -4.43006 | SlogP: 1.6743 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127132 | Sterimol/B1: 2.49147 | Sterimol/B2: 3.93439 | Sterimol/B3: 5.14745 | |||
| Sterimol/B4: 9.90603 | Sterimol/L: 18.9061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 720.138 | Positive charged surface: 510.435 | Negative charged surface: 209.702 | Volume: 420.875 | |||
| Hydrophobic surface: 621.346 | Hydrophilic surface: 98.792 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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