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| SMILES: | O1C2C(OCC2NC(=O)CCC(=O)[O-])C(Nc2nc(ccn2)-c2ccccc2OC)C1 |
| InChI: | InChI=1/C21H24N4O6/c1-29-16-5-3-2-4-12(16)13-8-9-22-21(24-13)25-15-11-31-19-14(10-30-20(15)19)23-17(26)6-7-18(27)28/h2-5,8-9,14-15,19-20H,6-7,10-11H2,1H3,(H,23,26)(H,27,28)(H,22,24,25)/p-1/t14-,15-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.0966 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.437 g/mol | logS: -3.90716 | SlogP: -0.2548 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0420615 | Sterimol/B1: 2.12148 | Sterimol/B2: 3.8742 | Sterimol/B3: 4.36232 | |||
| Sterimol/B4: 7.11595 | Sterimol/L: 23.3091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 723.554 | Positive charged surface: 506.8 | Negative charged surface: 214.98 | Volume: 390.75 | |||
| Hydrophobic surface: 509.186 | Hydrophilic surface: 214.368 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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