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| SMILES: | O=C1NC(=Nc2nccc(c12)CCc1ccc(cc1)C(=O)NC(CCC(=O)[O-])C(=O)[O- ])N |
| InChI: | InChI=1/C21H21N5O6/c22-21-25-17-16(19(30)26-21)12(9-10-23-17)4-1-11-2-5-13(6-3-11)18(29)24-14(20(31)32)7-8-15(27)28/h2-3,5-6,9-10,14H,1,4,7-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,23,25,26,30)/p-2/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=48.9665 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 437.412 g/mol | logS: -4.42548 | SlogP: -2.06526 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440683 | Sterimol/B1: 2.63803 | Sterimol/B2: 4.92496 | Sterimol/B3: 5.05996 | |||
| Sterimol/B4: 7.15878 | Sterimol/L: 20.8037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.74 | Positive charged surface: 397.037 | Negative charged surface: 303.703 | Volume: 384.875 | |||
| Hydrophobic surface: 312.334 | Hydrophilic surface: 388.406 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 1 | Oprea's lead like rule: 1 | ||||
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