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| SMILES: | O=C1Nc2c(N(C1)C(=O)NC(CC(C)C)C(=O)NC(C(O)C)C(=O)[O-])cccc2 |
| InChI: | InChI=1/C19H26N4O6/c1-10(2)8-13(17(26)22-16(11(3)24)18(27)28)21-19(29)23-9-15(25)20-12-6-4-5-7-14(12)23/h4-7,10-11,13,16,24H,8-9H2,1-3H3,(H,20,25)(H,21,29)(H,22,26)(H,27,28)/p-1/t11-,13-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=62.9773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.431 g/mol | logS: -3.78608 | SlogP: -0.8151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0596105 | Sterimol/B1: 2.26976 | Sterimol/B2: 3.09612 | Sterimol/B3: 4.87982 | |||
| Sterimol/B4: 9.26164 | Sterimol/L: 17.3366 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.292 | Positive charged surface: 389.881 | Negative charged surface: 261.411 | Volume: 371.375 | |||
| Hydrophobic surface: 378.082 | Hydrophilic surface: 273.21 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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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