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| SMILES: | O=C(NC(CCC(=O)NC)C(=O)[O-])c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)c c1 |
| InChI: | InChI=1/C21H25N9O4/c1-24-15(31)8-7-14(20(33)34)27-19(32)11-3-5-13(6-4-11)30(2)10-12-9-25-18-16(26-12)17(22)28-21(23)29-18/h3-6,9,14H,7-8,10H2,1-2H3,(H,24,31)(H,27,32)(H,33,34)(H4,22,23,25,28,29)/p-1/t14-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.5824 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.482 g/mol | logS: -3.68567 | SlogP: -1.1385 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.151289 | Sterimol/B1: 2.44147 | Sterimol/B2: 3.80466 | Sterimol/B3: 7.05687 | |||
| Sterimol/B4: 9.85817 | Sterimol/L: 14.781 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 753.459 | Positive charged surface: 524.1 | Negative charged surface: 229.359 | Volume: 421.875 | |||
| Hydrophobic surface: 364.421 | Hydrophilic surface: 389.038 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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