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| SMILES: | O=C1Nc2c(cccc2)C12[NH+]1C(CC2C(=O)N2CCN(CC2)c2ccccc2)CCC1 |
| InChI: | InChI=1/C25H28N4O2/c30-23(28-15-13-27(14-16-28)18-7-2-1-3-8-18)21-17-19-9-6-12-29(19)25(21)20-10-4-5-11-22(20)26-24(25)31/h1-5,7-8,10-11,19,21H,6,9,12-17H2,(H,26,31)/p+1/t19-,21-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=115.222 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.533 g/mol | logS: -4.17951 | SlogP: 1.5615 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0978883 | Sterimol/B1: 3.38874 | Sterimol/B2: 4.86783 | Sterimol/B3: 4.88004 | |||
| Sterimol/B4: 5.86363 | Sterimol/L: 18.3853 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.695 | Positive charged surface: 464.936 | Negative charged surface: 196.76 | Volume: 414.875 | |||
| Hydrophobic surface: 567.727 | Hydrophilic surface: 93.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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