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| SMILES: | O=C(NC(C(=O)NC(C(CC)C)C(=O)[O-])C)c1n(c2c(cc(cc2)C)c1)C |
| InChI: | InChI=1/C20H27N3O4/c1-6-12(3)17(20(26)27)22-18(24)13(4)21-19(25)16-10-14-9-11(2)7-8-15(14)23(16)5/h7-10,12-13,17H,6H2,1-5H3,(H,21,25)(H,22,24)(H,26,27)/p-1/t12-,13+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=50.8118 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.445 g/mol | logS: -4.3438 | SlogP: 1.24502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.079697 | Sterimol/B1: 2.24895 | Sterimol/B2: 2.77271 | Sterimol/B3: 5.2044 | |||
| Sterimol/B4: 8.50332 | Sterimol/L: 18.2832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.391 | Positive charged surface: 406.758 | Negative charged surface: 257.506 | Volume: 369.375 | |||
| Hydrophobic surface: 481.63 | Hydrophilic surface: 187.761 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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