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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(cc1)C(Cc1nc2c(nc(nc2N)N)n c1)CC |
| InChI: | InChI=1/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/p-2/t11-,15-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.7895 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.47 g/mol | logS: -4.96892 | SlogP: -1.30113 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100924 | Sterimol/B1: 2.57015 | Sterimol/B2: 4.50834 | Sterimol/B3: 4.5279 | |||
| Sterimol/B4: 12.2975 | Sterimol/L: 15.9414 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.476 | Positive charged surface: 433.127 | Negative charged surface: 281.349 | Volume: 419.75 | |||
| Hydrophobic surface: 296.176 | Hydrophilic surface: 418.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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