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| SMILES: | Fc1ccccc1Cn1c2c(CCCC2)c(C)c1C(=O)Nc1ccc(cc1)C(C)C |
| InChI: | InChI=1/C26H29FN2O/c1-17(2)19-12-14-21(15-13-19)28-26(30)25-18(3)22-9-5-7-11-24(22)29(25)16-20-8-4-6-10-23(20)27/h4,6,8,10,12-15,17H,5,7,9,11,16H2,1-3H3,(H,28,30) |
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Potential Energy Epot(MMFF94)=127.713 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.529 g/mol | logS: -6.66154 | SlogP: 6.50476 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0686391 | Sterimol/B1: 2.28047 | Sterimol/B2: 2.48887 | Sterimol/B3: 4.81323 | |||
| Sterimol/B4: 9.98495 | Sterimol/L: 17.9358 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.047 | Positive charged surface: 441.408 | Negative charged surface: 234.638 | Volume: 408.625 | |||
| Hydrophobic surface: 599.591 | Hydrophilic surface: 76.456 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.