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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(cc1)CCc1c2-c(nc([nH]c2C)N )nc1 |
| InChI: | InChI=1/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/p-2/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.1629 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.429 g/mol | logS: -5.37096 | SlogP: -1.03634 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.055384 | Sterimol/B1: 2.65191 | Sterimol/B2: 4.8429 | Sterimol/B3: 5.47885 | |||
| Sterimol/B4: 6.96955 | Sterimol/L: 19.8695 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.351 | Positive charged surface: 381.067 | Negative charged surface: 309.103 | Volume: 386.5 | |||
| Hydrophobic surface: 325.746 | Hydrophilic surface: 368.605 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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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