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| SMILES: | Fc1cc(ccc1)C(CC(=O)NCC[NH+]1CCCCC1)c1n2c(nc1)C(=CC=C2)C |
| InChI: | InChI=1/C24H29FN4O/c1-18-7-6-13-29-22(17-27-24(18)29)21(19-8-5-9-20(25)15-19)16-23(30)26-10-14-28-11-3-2-4-12-28/h5-9,13,15,17,21H,2-4,10-12,14,16H2,1H3,(H,26,30)/p+1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.0832 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.529 g/mol | logS: -3.4402 | SlogP: 2.6168 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0906896 | Sterimol/B1: 2.38236 | Sterimol/B2: 3.77184 | Sterimol/B3: 5.41832 | |||
| Sterimol/B4: 8.9642 | Sterimol/L: 19.9455 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 729.202 | Positive charged surface: 511.771 | Negative charged surface: 217.431 | Volume: 415 | |||
| Hydrophobic surface: 652.131 | Hydrophilic surface: 77.071 | |||||
| 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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