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| SMILES: | OC(=O)C(CCCC)CCC(=O)Nc1nn(cc1)-c1ccccc1 |
| InChI: | InChI=1/C18H23N3O3/c1-2-3-7-14(18(23)24)10-11-17(22)19-16-12-13-21(20-16)15-8-5-4-6-9-15/h4-6,8-9,12-14H,2-3,7,10-11H2,1H3,(H,23,24)(H,19,20,22)/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.3693 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 329.4 g/mol | logS: -3.76102 | SlogP: 3.482 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.014906 | Sterimol/B1: 2.50192 | Sterimol/B2: 3.56614 | Sterimol/B3: 3.88535 | |||
| Sterimol/B4: 4.77797 | Sterimol/L: 22.2414 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 625.755 | Positive charged surface: 395.503 | Negative charged surface: 230.252 | Volume: 323.375 | |||
| Hydrophobic surface: 436.879 | Hydrophilic surface: 188.876 | |||||
| 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
