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| SMILES: | O1CCCC1CNC(=O)C(=O)Nc1cc(NC(=O)C)ccc1 |
| InChI: | InChI=1/C15H19N3O4/c1-10(19)17-11-4-2-5-12(8-11)18-15(21)14(20)16-9-13-6-3-7-22-13/h2,4-5,8,13H,3,6-7,9H2,1H3,(H,16,20)(H,17,19)(H,18,21)/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=85.3159 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.334 g/mol | logS: -2.66401 | SlogP: 0.8787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0169632 | Sterimol/B1: 2.40956 | Sterimol/B2: 2.98797 | Sterimol/B3: 3.08514 | |||
| Sterimol/B4: 7.12876 | Sterimol/L: 19.3566 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 577.818 | Positive charged surface: 395.762 | Negative charged surface: 182.056 | Volume: 285.875 | |||
| Hydrophobic surface: 417.736 | Hydrophilic surface: 160.082 | |||||
| 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.