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| SMILES: | Fc1cc(ccc1)\C=N\N=C/1\CCC2C3C(CCC\12C)c1c(cc(O)cc1)CC3 |
| InChI: | InChI=1/C25H27FN2O/c1-25-12-11-21-20-8-6-19(29)14-17(20)5-7-22(21)23(25)9-10-24(25)28-27-15-16-3-2-4-18(26)13-16/h2-4,6,8,13-15,21-23,29H,5,7,9-12H2,1H3/b27-15+,28-24-/t21-,22-,23+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=119.137 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.502 g/mol | logS: -6.50947 | SlogP: 5.86247 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.128526 | Sterimol/B1: 2.61283 | Sterimol/B2: 2.86277 | Sterimol/B3: 5.31384 | |||
| Sterimol/B4: 9.78717 | Sterimol/L: 15.6115 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.856 | Positive charged surface: 402.368 | Negative charged surface: 239.488 | Volume: 385 | |||
| Hydrophobic surface: 540.179 | Hydrophilic surface: 101.677 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.