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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])c1ccc(N(Cc2cc3c(nc(nc3N)N)nc2)C )cc1 |
| InChI: | InChI=1/C21H23N7O5/c1-28(10-11-8-14-17(22)26-21(23)27-18(14)24-9-11)13-4-2-12(3-5-13)19(31)25-15(20(32)33)6-7-16(29)30/h2-5,8-9,15H,6-7,10H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,24,26,27)/p-2/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=54.102 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 451.443 g/mol | logS: -4.90581 | SlogP: -1.5296 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0991952 | Sterimol/B1: 2.34074 | Sterimol/B2: 3.52733 | Sterimol/B3: 5.49487 | |||
| Sterimol/B4: 10.1747 | Sterimol/L: 16.8851 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.442 | Positive charged surface: 415.762 | Negative charged surface: 276.395 | Volume: 401.625 | |||
| Hydrophobic surface: 291.035 | Hydrophilic surface: 406.407 | |||||
| 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: 0 | ||||
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