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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1CC2[NH+](CCC2)C12c1c(N(C)C2=O)cccc1 |
| InChI: | InChI=1/C24H25N3O4/c1-26-19-7-3-2-6-17(19)24(23(26)29)18(12-16-5-4-10-27(16)24)22(28)25-13-15-8-9-20-21(11-15)31-14-30-20/h2-3,6-9,11,16,18H,4-5,10,12-14H2,1H3,(H,25,28)/p+1/t16-,18+,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=67.2691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.489 g/mol | logS: -4.03192 | SlogP: 1.5485 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127234 | Sterimol/B1: 2.30076 | Sterimol/B2: 2.50526 | Sterimol/B3: 6.86708 | |||
| Sterimol/B4: 8.19474 | Sterimol/L: 17.1478 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 653.948 | Positive charged surface: 474.155 | Negative charged surface: 179.793 | Volume: 399 | |||
| Hydrophobic surface: 536.522 | Hydrophilic surface: 117.426 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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