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| SMILES: | Fc1cc(ccc1)Cn1cccc1C[NH+](CC(O)CCC=C)CCCOC |
| InChI: | InChI=1/C22H31FN2O2/c1-3-4-11-22(26)18-24(12-7-14-27-2)17-21-10-6-13-25(21)16-19-8-5-9-20(23)15-19/h3,5-6,8-10,13,15,22,26H,1,4,7,11-12,14,16-18H2,2H3/p+1/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=45.9024 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.508 g/mol | logS: -3.13366 | SlogP: 2.9568 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.120953 | Sterimol/B1: 3.05188 | Sterimol/B2: 4.75313 | Sterimol/B3: 6.85077 | |||
| Sterimol/B4: 8.26198 | Sterimol/L: 16.0652 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.479 | Positive charged surface: 483.777 | Negative charged surface: 216.701 | Volume: 401.75 | |||
| Hydrophobic surface: 582.111 | Hydrophilic surface: 118.368 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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