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| SMILES: | O=C1N(C=Nc2c1cccc2)C(C(=O)NCCCCCC(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C22H23N3O4/c26-19(27)13-5-2-8-14-23-21(28)20(16-9-3-1-4-10-16)25-15-24-18-12-7-6-11-17(18)22(25)29/h1,3-4,6-7,9-12,15,20H,2,5,8,13-14H2,(H,23,28)(H,26,27)/p-1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=51.5802 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.435 g/mol | logS: -4.66573 | SlogP: 2.0655 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0577909 | Sterimol/B1: 2.56577 | Sterimol/B2: 3.63977 | Sterimol/B3: 4.02548 | |||
| Sterimol/B4: 9.66785 | Sterimol/L: 20.5615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.458 | Positive charged surface: 407.568 | Negative charged surface: 280.89 | Volume: 376.25 | |||
| Hydrophobic surface: 499.333 | Hydrophilic surface: 189.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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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