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| SMILES: | Fc1ccc(cc1)Cn1nnnc1C(N1CCCc2c1cccc2)c1cc2cc(ccc2nc1O)C |
| InChI: | InChI=1/C28H25FN6O/c1-18-8-13-24-21(15-18)16-23(28(36)30-24)26(34-14-4-6-20-5-2-3-7-25(20)34)27-31-32-33-35(27)17-19-9-11-22(29)12-10-19/h2-3,5,7-13,15-16,26H,4,6,14,17H2,1H3,(H,30,36)/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.69 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.547 g/mol | logS: -5.98479 | SlogP: 5.32679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165275 | Sterimol/B1: 3.03628 | Sterimol/B2: 3.34111 | Sterimol/B3: 6.61768 | |||
| Sterimol/B4: 9.55614 | Sterimol/L: 16.4516 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.356 | Positive charged surface: 381.233 | Negative charged surface: 291.616 | Volume: 448.25 | |||
| Hydrophobic surface: 615.045 | Hydrophilic surface: 90.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.