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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)[O-])cccc2 |
| InChI: | InChI=1/C20H26N4O5/c1-3-12(2)17(18(26)23-10-6-9-15(23)19(27)28)22-20(29)24-11-16(25)21-13-7-4-5-8-14(13)24/h4-5,7-8,12,15,17H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,29)(H,27,28)/p-1/t12-,15+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.2207 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.443 g/mol | logS: -3.79435 | SlogP: 0.3103 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.135214 | Sterimol/B1: 2.41376 | Sterimol/B2: 4.02161 | Sterimol/B3: 6.85555 | |||
| Sterimol/B4: 7.15225 | Sterimol/L: 16.9763 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.042 | Positive charged surface: 392.225 | Negative charged surface: 251.817 | Volume: 376 | |||
| Hydrophobic surface: 422.854 | Hydrophilic surface: 221.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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