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| SMILES: | o1cccc1C(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(CC(C)C)C(=O)N |
| InChI: | InChI=1/C19H28N4O6/c1-11(2)8-13(17(20)26)22-18(27)14-9-12(21-16(25)10-24)5-6-23(14)19(28)15-4-3-7-29-15/h3-4,7,11-14,24H,5-6,8-10H2,1-2H3,(H2,20,26)(H,21,25)(H,22,27)/t12-,13+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=148.678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.455 g/mol | logS: -3.70955 | SlogP: -0.6225 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103979 | Sterimol/B1: 2.51469 | Sterimol/B2: 5.00948 | Sterimol/B3: 5.93273 | |||
| Sterimol/B4: 8.66203 | Sterimol/L: 14.5446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.521 | Positive charged surface: 457.631 | Negative charged surface: 218.89 | Volume: 378.625 | |||
| Hydrophobic surface: 424.703 | Hydrophilic surface: 251.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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.