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| SMILES: | O=C(Nc1nn(cc1)-c1ccccc1)CC(C(CCCC)C(=O)[O-])C |
| InChI: | InChI=1/C19H25N3O3/c1-3-4-10-16(19(24)25)14(2)13-18(23)20-17-11-12-22(21-17)15-8-6-5-7-9-15/h5-9,11-12,14,16H,3-4,10,13H2,1-2H3,(H,24,25)(H,20,21,23)/p-1/t14-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=32.0071 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.419 g/mol | logS: -4.53669 | SlogP: 2.3933 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364825 | Sterimol/B1: 2.33884 | Sterimol/B2: 2.95415 | Sterimol/B3: 3.98529 | |||
| Sterimol/B4: 7.91328 | Sterimol/L: 20.0511 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.972 | Positive charged surface: 375.985 | Negative charged surface: 275.987 | Volume: 346.25 | |||
| Hydrophobic surface: 459.153 | Hydrophilic surface: 192.819 | |||||
| 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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