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| SMILES: | O(Cc1ccccc1)C(=O)NCC(=O)NNC(=O)C1NCCC1 |
| InChI: | InChI=1/C15H20N4O4/c20-13(18-19-14(21)12-7-4-8-16-12)9-17-15(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,17,22)(H,18,20)(H,19,21)/t12-/m1/s1 |
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Potential Energy Epot(MMFF94)=60.6275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 320.349 g/mol | logS: -2.38421 | SlogP: 0.0786 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0275281 | Sterimol/B1: 2.32617 | Sterimol/B2: 3.40213 | Sterimol/B3: 4.00243 | |||
| Sterimol/B4: 5.40813 | Sterimol/L: 21.0582 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 614.381 | Positive charged surface: 408.378 | Negative charged surface: 206.003 | Volume: 301.375 | |||
| Hydrophobic surface: 411.848 | Hydrophilic surface: 202.533 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
