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| SMILES: | O=C(Nc1ccncc1)C1(CCC(C(=O)[O-])(C)C1(C)C)C |
| InChI: | InChI=1/C16H22N2O3/c1-14(2)15(3,7-8-16(14,4)13(20)21)12(19)18-11-5-9-17-10-6-11/h5-6,9-10H,7-8H2,1-4H3,(H,20,21)(H,17,18,19)/p-1/t15-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=59.2398 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.355 g/mol | logS: -2.28621 | SlogP: 1.6026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178891 | Sterimol/B1: 3.11586 | Sterimol/B2: 3.64445 | Sterimol/B3: 5.06952 | |||
| Sterimol/B4: 6.01071 | Sterimol/L: 13.1807 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.325 | Positive charged surface: 321.577 | Negative charged surface: 157.749 | Volume: 285 | |||
| Hydrophobic surface: 352.722 | Hydrophilic surface: 126.603 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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