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| SMILES: | OCC(NC(=O)c1cc2[nH]cnc2cc1)C(=O)N1CCc2c([nH]c3c2cccc3)C1 |
| InChI: | InChI=1/C22H21N5O3/c28-11-20(26-21(29)13-5-6-17-18(9-13)24-12-23-17)22(30)27-8-7-15-14-3-1-2-4-16(14)25-19(15)10-27/h1-6,9,12,20,25,28H,7-8,10-11H2,(H,23,24)(H,26,29)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.5265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.442 g/mol | logS: -4.20934 | SlogP: 1.98617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0851993 | Sterimol/B1: 2.10547 | Sterimol/B2: 2.87809 | Sterimol/B3: 5.25316 | |||
| Sterimol/B4: 8.12193 | Sterimol/L: 20.4642 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 670.189 | Positive charged surface: 439.021 | Negative charged surface: 225.721 | Volume: 370.875 | |||
| Hydrophobic surface: 472.878 | Hydrophilic surface: 197.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.