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| SMILES: | Fc1ccc(cc1)CNC(=O)C1CC2[NH+](CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C22H22FN3O2/c23-15-9-7-14(8-10-15)13-24-20(27)18-12-16-4-3-11-26(16)22(18)17-5-1-2-6-19(17)25-21(22)28/h1-2,5-10,16,18H,3-4,11-13H2,(H,24,27)(H,25,28)/p+1/t16-,18-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.9702 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: 0.194282 | Sterimol/B1: 2.4453 | Sterimol/B2: 2.81304 | Sterimol/B3: 6.05944 | |||
| Sterimol/B4: 7.45983 | Sterimol/L: 14.0194 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.628 | Positive charged surface: 374.408 | Negative charged surface: 181.221 | Volume: 360 | |||
| Hydrophobic surface: 447.807 | Hydrophilic surface: 107.821 | |||||
| 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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