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| SMILES: | O=C/1NC2=C(C(\C\1=C(\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/h7-10,12-13,16,18,26H,6,11,23H2,1-5H3,(H,24,27)/b21-19+/t13-,16-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=109.611 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.509 g/mol | logS: -4.43816 | SlogP: 3.6505 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.206024 | Sterimol/B1: 2.6289 | Sterimol/B2: 3.1553 | Sterimol/B3: 5.67615 | |||
| Sterimol/B4: 8.52704 | Sterimol/L: 15.3983 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 601.255 | Positive charged surface: 473.454 | Negative charged surface: 127.801 | Volume: 373 | |||
| Hydrophobic surface: 428.167 | Hydrophilic surface: 173.088 | |||||
| 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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