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| SMILES: | OC(=O)CCCC(=O)Nc1nn(c2nc3c(cc12)cccc3C)CCC |
| InChI: | InChI=1/C19H22N4O3/c1-3-10-23-19-14(11-13-7-4-6-12(2)17(13)21-19)18(22-23)20-15(24)8-5-9-16(25)26/h4,6-7,11H,3,5,8-10H2,1-2H3,(H,25,26)(H,20,22,24) |
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Potential Energy Epot(MMFF94)=56.7345 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 354.41 g/mol | logS: -4.55146 | SlogP: 3.76272 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0177134 | Sterimol/B1: 2.04081 | Sterimol/B2: 2.44417 | Sterimol/B3: 3.18751 | |||
| Sterimol/B4: 10.9549 | Sterimol/L: 19.3955 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.828 | Positive charged surface: 429.731 | Negative charged surface: 205.729 | Volume: 342.25 | |||
| Hydrophobic surface: 453.027 | Hydrophilic surface: 192.801 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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
