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| SMILES: | O=C1NC(CC1)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NCC(=O)N |
| InChI: | InChI=1/C18H29N5O5/c1-10(2)8-12(16(26)20-9-14(19)24)22-17(27)13-4-3-7-23(13)18(28)11-5-6-15(25)21-11/h10-13H,3-9H2,1-2H3,(H2,19,24)(H,20,26)(H,21,25)(H,22,27)/t11-,12+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=102.488 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.46 g/mol | logS: -2.79772 | SlogP: -1.6116 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0595356 | Sterimol/B1: 1.99838 | Sterimol/B2: 3.58262 | Sterimol/B3: 4.75344 | |||
| Sterimol/B4: 8.10343 | Sterimol/L: 17.8634 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.545 | Positive charged surface: 479.31 | Negative charged surface: 197.235 | Volume: 368.125 | |||
| Hydrophobic surface: 380.588 | Hydrophilic surface: 295.957 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.