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| SMILES: | O=C1N=C(Nc2ncc(nc12)CCN(C)c1ccc(cc1)C(=O)[O-])NC(=O)C |
| InChI: | InChI=1/C18H18N6O4/c1-10(25)20-18-22-15-14(16(26)23-18)21-12(9-19-15)7-8-24(2)13-5-3-11(4-6-13)17(27)28/h3-6,9H,7-8H2,1-2H3,(H,27,28)(H2,19,20,22,23,25,26)/p-1 |
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Potential Energy Epot(MMFF94)=68.5315 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.372 g/mol | logS: -2.51479 | SlogP: -0.42323 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0179104 | Sterimol/B1: 2.72354 | Sterimol/B2: 3.27394 | Sterimol/B3: 5.17869 | |||
| Sterimol/B4: 6.1738 | Sterimol/L: 19.813 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.695 | Positive charged surface: 386.751 | Negative charged surface: 244.944 | Volume: 343.75 | |||
| Hydrophobic surface: 350.838 | Hydrophilic surface: 280.857 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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