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| SMILES: | O=C(NC(CCCNC(N)=N)C(=O)Nc1cc2c(cc1)cccc2)c1ccccc1 |
| InChI: | InChI=1/C23H25N5O2/c24-23(25)26-14-6-11-20(28-21(29)17-8-2-1-3-9-17)22(30)27-19-13-12-16-7-4-5-10-18(16)15-19/h1-5,7-10,12-13,15,20H,6,11,14H2,(H,27,30)(H,28,29)(H4,24,25,26)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=61.0104 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 403.486 g/mol | logS: -6.1294 | SlogP: 2.84017 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0741023 | Sterimol/B1: 2.37942 | Sterimol/B2: 3.80197 | Sterimol/B3: 4.49275 | |||
| Sterimol/B4: 11.5931 | Sterimol/L: 18.5576 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.292 | Positive charged surface: 432.954 | Negative charged surface: 282.935 | Volume: 395.125 | |||
| Hydrophobic surface: 524.384 | Hydrophilic surface: 202.908 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 3 | 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
