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| SMILES: | O1CCCC1Cn1nnnc1C([NH+]1CCC(CC1)C(OCC)=O)C1=Cc2c(NC1=O)cc(OC) cc2 |
| InChI: | InChI=1/C25H32N6O5/c1-3-35-25(33)16-8-10-30(11-9-16)22(23-27-28-29-31(23)15-19-5-4-12-36-19)20-13-17-6-7-18(34-2)14-21(17)26-24(20)32/h6-7,13-14,16,19,22H,3-5,8-12,15H2,1-2H3,(H,26,32)/p+1/t19-,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=34.6068 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.576 g/mol | logS: -3.33223 | SlogP: 1.1574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129245 | Sterimol/B1: 2.16014 | Sterimol/B2: 2.18528 | Sterimol/B3: 7.40591 | |||
| Sterimol/B4: 12.6635 | Sterimol/L: 19.2528 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 809.624 | Positive charged surface: 578.815 | Negative charged surface: 198.173 | Volume: 468.625 | |||
| Hydrophobic surface: 649.371 | Hydrophilic surface: 160.253 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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