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| SMILES: | O(C)c1cc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCC=2CCCCC=2)ccc1 |
| InChI: | InChI=1/C24H27N3O4/c1-31-19-11-7-10-18(16-19)27-23(29)26-21-13-6-5-12-20(21)24(27,30)22(28)25-15-14-17-8-3-2-4-9-17/h5-8,10-13,16,30H,2-4,9,14-15H2,1H3,(H,25,28)(H,26,29)/t24-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.293 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.497 g/mol | logS: -5.31218 | SlogP: 4.2106 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103083 | Sterimol/B1: 1.969 | Sterimol/B2: 3.00515 | Sterimol/B3: 5.19717 | |||
| Sterimol/B4: 12.5428 | Sterimol/L: 16.7758 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.582 | Positive charged surface: 471.215 | Negative charged surface: 224.367 | Volume: 404 | |||
| Hydrophobic surface: 565.398 | Hydrophilic surface: 130.184 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.