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| SMILES: | o1cccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)COc1ccccc1 |
| InChI: | InChI=1/C23H27N5O3/c29-23(24-12-21-7-4-10-30-21)22-15-27-9-8-17(22)11-19(27)14-28-13-18(25-26-28)16-31-20-5-2-1-3-6-20/h1-7,10,13,17,19,22H,8-9,11-12,14-16H2,(H,24,29)/p+1/t17-,19+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.9521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.509 g/mol | logS: -3.30596 | SlogP: 1.859 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0574617 | Sterimol/B1: 3.6582 | Sterimol/B2: 4.48153 | Sterimol/B3: 5.65158 | |||
| Sterimol/B4: 7.40011 | Sterimol/L: 20.943 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 739.75 | Positive charged surface: 479.052 | Negative charged surface: 260.698 | Volume: 411 | |||
| Hydrophobic surface: 616.835 | Hydrophilic surface: 122.915 | |||||
| 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: 0 | ||||
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