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| SMILES: | OC=1NC2=C(C(C=1C(=O)N)c1ccc(N(C)C)cc1)C(CCC2C(C)C)C |
| InChI: | InChI=1/C22H31N3O2/c1-12(2)16-11-6-13(3)17-18(14-7-9-15(10-8-14)25(4)5)19(21(23)26)22(27)24-20(16)17/h7-10,12-13,16,18,24,27H,6,11H2,1-5H3,(H2,23,26)/t13-,16+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=103.37 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.509 g/mol | logS: -4.61973 | SlogP: 3.6505 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.191365 | Sterimol/B1: 2.30112 | Sterimol/B2: 3.01169 | Sterimol/B3: 6.58232 | |||
| Sterimol/B4: 7.62671 | Sterimol/L: 15.9353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 610.941 | Positive charged surface: 468.375 | Negative charged surface: 142.566 | Volume: 375.5 | |||
| Hydrophobic surface: 429.564 | Hydrophilic surface: 181.377 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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
