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| SMILES: | O=C1N(N=Nc2c1cccc2)CCCCCC(=O)NC(C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C21H22N4O4/c26-18(22-19(21(28)29)15-9-3-1-4-10-15)13-5-2-8-14-25-20(27)16-11-6-7-12-17(16)23-24-25/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,22,26)(H,28,29)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=75.7613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.423 g/mol | logS: -4.43871 | SlogP: 2.4044 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0436504 | Sterimol/B1: 2.84289 | Sterimol/B2: 3.37199 | Sterimol/B3: 4.13593 | |||
| Sterimol/B4: 5.94242 | Sterimol/L: 22.0971 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 695.842 | Positive charged surface: 383.756 | Negative charged surface: 312.086 | Volume: 369.75 | |||
| Hydrophobic surface: 544.709 | Hydrophilic surface: 151.133 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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