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| SMILES: | O(C(C)(C)C)C(=O)NCCCCC(NC(=O)c1ccccc1)N |
| InChI: | InChI=1/C17H27N3O3/c1-17(2,3)23-16(22)19-12-8-7-11-14(18)20-15(21)13-9-5-4-6-10-13/h4-6,9-10,14H,7-8,11-12,18H2,1-3H3,(H,19,22)(H,20,21)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=14.2536 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.421 g/mol | logS: -2.93943 | SlogP: 2.3962 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0318188 | Sterimol/B1: 2.58789 | Sterimol/B2: 3.49247 | Sterimol/B3: 4.45796 | |||
| Sterimol/B4: 4.87919 | Sterimol/L: 21.6403 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 648.96 | Positive charged surface: 440.993 | Negative charged surface: 207.967 | Volume: 329.25 | |||
| Hydrophobic surface: 455.801 | Hydrophilic surface: 193.159 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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
