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| SMILES: | Fc1cc(ccc1)CNC(=O)C1CC2[NH+](CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C22H22FN3O2/c23-15-6-3-5-14(11-15)13-24-20(27)18-12-16-7-4-10-26(16)22(18)17-8-1-2-9-19(17)25-21(22)28/h1-3,5-6,8-9,11,16,18H,4,7,10,12-13H2,(H,24,27)(H,25,28)/p+1/t16-,18+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=60.5988 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.443 g/mol | logS: -4.47779 | SlogP: 1.9346 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.127699 | Sterimol/B1: 2.3331 | Sterimol/B2: 3.57588 | Sterimol/B3: 5.7907 | |||
| Sterimol/B4: 7.47987 | Sterimol/L: 16.1261 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 612.028 | Positive charged surface: 386.727 | Negative charged surface: 225.3 | Volume: 361.625 | |||
| Hydrophobic surface: 515.009 | Hydrophilic surface: 97.019 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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