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| SMILES: | Fc1cc2c3N=CN(\N=C\C4CC=C(CC4C)CCC=C(C)C)C(=O)c3[nH]c2cc1 |
| InChI: | InChI=1/C24H27FN4O/c1-15(2)5-4-6-17-7-8-18(16(3)11-17)13-27-29-14-26-22-20-12-19(25)9-10-21(20)28-23(22)24(29)30/h5,7,9-10,12-14,16,18,28H,4,6,8,11H2,1-3H3/b27-13+/t16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=98.6781 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.505 g/mol | logS: -6.34846 | SlogP: 6.1273 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0343916 | Sterimol/B1: 2.30924 | Sterimol/B2: 2.45095 | Sterimol/B3: 5.24032 | |||
| Sterimol/B4: 6.78623 | Sterimol/L: 23.4369 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.637 | Positive charged surface: 451.647 | Negative charged surface: 266.476 | Volume: 399.5 | |||
| Hydrophobic surface: 560.856 | Hydrophilic surface: 162.781 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.