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| SMILES: | Fc1cc(ccc1)C(CC(=O)NC(CCC[NH+](CC)CC)C)c1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C26H34FN3O/c1-4-30(5-2)15-9-10-19(3)29-26(31)17-23(20-11-8-12-21(27)16-20)24-18-28-25-14-7-6-13-22(24)25/h6-8,11-14,16,18-19,23,28H,4-5,9-10,15,17H2,1-3H3,(H,29,31)/p+1/t19-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=48.361 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.584 g/mol | logS: -4.96041 | SlogP: 4.0386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148695 | Sterimol/B1: 2.90048 | Sterimol/B2: 3.8902 | Sterimol/B3: 6.94394 | |||
| Sterimol/B4: 8.82428 | Sterimol/L: 16.2981 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 782.142 | Positive charged surface: 524.077 | Negative charged surface: 253.775 | Volume: 448.625 | |||
| Hydrophobic surface: 641.264 | Hydrophilic surface: 140.878 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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