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| SMILES: | Fc1ccc(cc1)CC([NH3+])C(=O)NC(CCC[NH3+])C(=O)Nc1cc2c(cc1)cccc 2 |
| InChI: | InChI=1/C24H27FN4O2/c25-19-10-7-16(8-11-19)14-21(27)23(30)29-22(6-3-13-26)24(31)28-20-12-9-17-4-1-2-5-18(17)15-20/h1-2,4-5,7-12,15,21-22H,3,6,13-14,26-27H2,(H,28,31)(H,29,30)/p+2/t21-,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=91.5297 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.52 g/mol | logS: -5.49925 | SlogP: 1.27747 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0642442 | Sterimol/B1: 3.35814 | Sterimol/B2: 3.74722 | Sterimol/B3: 3.81839 | |||
| Sterimol/B4: 11.007 | Sterimol/L: 20.1845 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.616 | Positive charged surface: 488.405 | Negative charged surface: 260.783 | Volume: 421.25 | |||
| Hydrophobic surface: 565.272 | Hydrophilic surface: 194.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 2 | |||
| 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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