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| SMILES: | O(C)c1cc2C3[NH+](CCc2cc1OC)C(CC)C(O)(CC3)Cc1ncccc1 |
| InChI: | InChI=1/C23H30N2O3/c1-4-22-23(26,15-17-7-5-6-11-24-17)10-8-19-18-14-21(28-3)20(27-2)13-16(18)9-12-25(19)22/h5-7,11,13-14,19,22,26H,4,8-10,12,15H2,1-3H3/p+1/t19-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.4359 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.512 g/mol | logS: -3.11954 | SlogP: 2.22254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154844 | Sterimol/B1: 2.10987 | Sterimol/B2: 3.25132 | Sterimol/B3: 5.75835 | |||
| Sterimol/B4: 8.81126 | Sterimol/L: 18.2598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.446 | Positive charged surface: 516.08 | Negative charged surface: 141.366 | Volume: 392.375 | |||
| Hydrophobic surface: 600.623 | Hydrophilic surface: 56.823 | |||||
| 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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