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| SMILES: | Fc1cc(ccc1)C(CC(=O)NCCCCC)c1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C24H29FN2O/c1-3-5-8-14-26-24(28)16-21(18-10-9-11-19(25)15-18)22-17-27(4-2)23-13-7-6-12-20(22)23/h6-7,9-13,15,17,21H,3-5,8,14,16H2,1-2H3,(H,26,28)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=58.8476 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.507 g/mol | logS: -5.48238 | SlogP: 5.8951 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126911 | Sterimol/B1: 3.48663 | Sterimol/B2: 4.87219 | Sterimol/B3: 5.69297 | |||
| Sterimol/B4: 8.02991 | Sterimol/L: 19.0776 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.405 | Positive charged surface: 468.52 | Negative charged surface: 238.148 | Volume: 396.25 | |||
| Hydrophobic surface: 625.053 | Hydrophilic surface: 86.352 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.