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| SMILES: | Fc1ccc(NC(=O)N(CC2=Cc3c(NC2=O)c(ccc3)C)CC2OCCC2)cc1 |
| InChI: | InChI=1/C23H24FN3O3/c1-15-4-2-5-16-12-17(22(28)26-21(15)16)13-27(14-20-6-3-11-30-20)23(29)25-19-9-7-18(24)8-10-19/h2,4-5,7-10,12,20H,3,6,11,13-14H2,1H3,(H,25,29)(H,26,28)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.6529 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.461 g/mol | logS: -5.10691 | SlogP: 4.18272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116481 | Sterimol/B1: 2.71497 | Sterimol/B2: 5.23558 | Sterimol/B3: 5.99183 | |||
| Sterimol/B4: 8.29141 | Sterimol/L: 14.7609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.347 | Positive charged surface: 434.473 | Negative charged surface: 241.874 | Volume: 386.375 | |||
| Hydrophobic surface: 604.185 | Hydrophilic surface: 72.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.