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| SMILES: | Fc1ccc(N2CC[NH+](CC2)CC2C3C(OC2=O)CC2=CCCC(C)C2(C)C3O)cc1 |
| InChI: | InChI=1/C25H33FN2O3/c1-16-4-3-5-17-14-21-22(23(29)25(16,17)2)20(24(30)31-21)15-27-10-12-28(13-11-27)19-8-6-18(26)7-9-19/h5-9,16,20-23,29H,3-4,10-15H2,1-2H3/p+1/t16-,20+,21+,22+,23-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=114.511 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.556 g/mol | logS: -3.89773 | SlogP: 1.8156 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0647654 | Sterimol/B1: 2.37122 | Sterimol/B2: 2.42616 | Sterimol/B3: 5.12103 | |||
| Sterimol/B4: 7.37214 | Sterimol/L: 19.9359 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 672.604 | Positive charged surface: 465.302 | Negative charged surface: 207.303 | Volume: 424.375 | |||
| Hydrophobic surface: 530.927 | Hydrophilic surface: 141.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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