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| SMILES: | O1CC[NH+](CC1)C(CNC(=O)C(=O)NCCc1ccccc1OC)c1cccnc1 |
| InChI: | InChI=1/C22H28N4O4/c1-29-20-7-3-2-5-17(20)8-10-24-21(27)22(28)25-16-19(18-6-4-9-23-15-18)26-11-13-30-14-12-26/h2-7,9,15,19H,8,10-14,16H2,1H3,(H,24,27)(H,25,28)/p+1/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=99.3757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.498 g/mol | logS: -2.49017 | SlogP: -0.38303 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0451196 | Sterimol/B1: 2.33236 | Sterimol/B2: 3.2928 | Sterimol/B3: 4.04059 | |||
| Sterimol/B4: 8.27871 | Sterimol/L: 21.0147 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.323 | Positive charged surface: 557.309 | Negative charged surface: 151.014 | Volume: 407 | |||
| Hydrophobic surface: 590.552 | Hydrophilic surface: 117.771 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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