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| SMILES: | FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C22H25F3N4O/c23-22(24,25)17-8-9-20(26-14-17)29-12-10-28(11-13-29)15-21(30)27-19-7-3-5-16-4-1-2-6-18(16)19/h1-2,4,6,8-9,14,19H,3,5,7,10-13,15H2,(H,27,30)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=94.4228 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.471 g/mol | logS: -4.28563 | SlogP: 2.40607 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0287812 | Sterimol/B1: 2.71551 | Sterimol/B2: 3.27406 | Sterimol/B3: 4.47818 | |||
| Sterimol/B4: 6.79584 | Sterimol/L: 21.4028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.949 | Positive charged surface: 447.287 | Negative charged surface: 244.663 | Volume: 389.125 | |||
| Hydrophobic surface: 513.789 | Hydrophilic surface: 178.16 | |||||
| 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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