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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C C#C)cc1 |
| InChI: | InChI=1/C22H22N8O5/c1-2-9-30(11-13-10-25-19-17(26-13)18(23)28-22(24)29-19)14-5-3-12(4-6-14)20(33)27-15(21(34)35)7-8-16(31)32/h1,3-6,10,15H,7-9,11H2,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)/p-2/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.221 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 476.453 g/mol | logS: -4.68804 | SlogP: -2.13119 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0689268 | Sterimol/B1: 2.49216 | Sterimol/B2: 2.9719 | Sterimol/B3: 6.52837 | |||
| Sterimol/B4: 10.8016 | Sterimol/L: 19.9929 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.542 | Positive charged surface: 431.799 | Negative charged surface: 336.743 | Volume: 423.875 | |||
| Hydrophobic surface: 312.871 | Hydrophilic surface: 455.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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: 0 | ||||
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