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| SMILES: | O1CCCC1Cn1nnnc1C([NH+](Cc1cc2cc(ccc2nc1O)C)CC[NH+]1CCOCC1)CC |
| InChI: | InChI=1/C26H37N7O3/c1-3-24(25-28-29-30-33(25)18-22-5-4-12-36-22)32(9-8-31-10-13-35-14-11-31)17-21-16-20-15-19(2)6-7-23(20)27-26(21)34/h6-7,15-16,22,24H,3-5,8-14,17-18H2,1-2H3,(H,27,34)/p+2/t22-,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=98.8209 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 497.644 g/mol | logS: -3.077 | SlogP: 0.49392 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148354 | Sterimol/B1: 2.36606 | Sterimol/B2: 4.81305 | Sterimol/B3: 7.34104 | |||
| Sterimol/B4: 7.7863 | Sterimol/L: 18.466 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.945 | Positive charged surface: 566.573 | Negative charged surface: 164.761 | Volume: 494 | |||
| Hydrophobic surface: 626.539 | Hydrophilic surface: 139.406 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 2 | |||
| 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: 0 | ||||
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