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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(NCc2ccc3nc(nc(N)c3c2C)N)c c1 |
| InChI: | InChI=1/C22H24N6O5/c1-11-13(4-7-15-18(11)19(23)28-22(24)27-15)10-25-14-5-2-12(3-6-14)20(31)26-16(21(32)33)8-9-17(29)30/h2-7,16,25H,8-10H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,23,24,27,28)/p-2/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=66.8771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 450.455 g/mol | logS: -5.26986 | SlogP: -0.64048 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0364768 | Sterimol/B1: 3.29271 | Sterimol/B2: 3.75228 | Sterimol/B3: 5.01825 | |||
| Sterimol/B4: 6.86229 | Sterimol/L: 21.5452 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 734.409 | Positive charged surface: 417.75 | Negative charged surface: 310.408 | Volume: 405.125 | |||
| Hydrophobic surface: 332.741 | Hydrophilic surface: 401.668 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | 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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