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| SMILES: | O1CCCC1Cn1nnnc1C[NH+](Cc1cc2c(nc1O)cc(OC)cc2)Cc1cccnc1 |
| InChI: | InChI=1/C24H27N7O3/c1-33-20-7-6-18-10-19(24(32)26-22(18)11-20)14-30(13-17-4-2-8-25-12-17)16-23-27-28-29-31(23)15-21-5-3-9-34-21/h2,4,6-8,10-12,21H,3,5,9,13-16H2,1H3,(H,26,32)/p+1/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=36.2467 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.534 g/mol | logS: -2.46926 | SlogP: 2.3604 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.199157 | Sterimol/B1: 3.99083 | Sterimol/B2: 5.22654 | Sterimol/B3: 6.64945 | |||
| Sterimol/B4: 6.75071 | Sterimol/L: 17.0522 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.912 | Positive charged surface: 469.758 | Negative charged surface: 184.512 | Volume: 437.5 | |||
| Hydrophobic surface: 571.009 | Hydrophilic surface: 120.903 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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