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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(CC(C)C)C(=O)NC(C(CC)C)C(=O)[O-])cccc2 |
| InChI: | InChI=1/C21H30N4O5/c1-5-13(4)18(20(28)29)24-19(27)15(10-12(2)3)23-21(30)25-11-17(26)22-14-8-6-7-9-16(14)25/h6-9,12-13,15,18H,5,10-11H2,1-4H3,(H,22,26)(H,23,30)(H,24,27)(H,28,29)/p-1/t13-,15+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=69.5054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.486 g/mol | logS: -4.90738 | SlogP: 0.8502 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.084165 | Sterimol/B1: 1.98497 | Sterimol/B2: 3.36817 | Sterimol/B3: 4.29173 | |||
| Sterimol/B4: 11.2616 | Sterimol/L: 17.6629 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.544 | Positive charged surface: 422.181 | Negative charged surface: 269.362 | Volume: 402.125 | |||
| Hydrophobic surface: 425.808 | Hydrophilic surface: 265.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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