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| SMILES: | O(CC)c1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC2CCCCC2C)cc1 |
| InChI: | InChI=1/C24H29N3O4/c1-3-31-18-14-12-17(13-15-18)27-23(29)26-21-11-7-5-9-19(21)24(27,30)22(28)25-20-10-6-4-8-16(20)2/h5,7,9,11-16,20,30H,3-4,6,8,10H2,1-2H3,(H,25,28)(H,26,29)/t16-,20-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.5474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.513 g/mol | logS: -5.34495 | SlogP: 4.2889 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139821 | Sterimol/B1: 3.55891 | Sterimol/B2: 4.42835 | Sterimol/B3: 5.01278 | |||
| Sterimol/B4: 7.35779 | Sterimol/L: 17.0011 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 664.346 | Positive charged surface: 446.711 | Negative charged surface: 217.635 | Volume: 408.75 | |||
| Hydrophobic surface: 522.953 | Hydrophilic surface: 141.393 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.