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| SMILES: | O1CCCC1Cn1c2c(nc1C(NC(=O)NCCC)C)cc(cc2)C(=O)[O-] |
| InChI: | InChI=1/C19H26N4O4/c1-3-8-20-19(26)21-12(2)17-22-15-10-13(18(24)25)6-7-16(15)23(17)11-14-5-4-9-27-14/h6-7,10,12,14H,3-5,8-9,11H2,1-2H3,(H,24,25)(H2,20,21,26)/p-1/t12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=1.52172 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 373.433 g/mol | logS: -3.29882 | SlogP: 1.7109 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0887665 | Sterimol/B1: 2.44503 | Sterimol/B2: 5.56625 | Sterimol/B3: 6.91772 | |||
| Sterimol/B4: 7.74528 | Sterimol/L: 17.3742 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.074 | Positive charged surface: 438.804 | Negative charged surface: 226.27 | Volume: 359.625 | |||
| Hydrophobic surface: 453.022 | Hydrophilic surface: 212.052 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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