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| SMILES: | O=C1NC(CC1)C(=O)NC(Cc1[nH+]c[nH]c1)C(=O)NC(Cc1c2c([nH]c1)ccc c2)C(OC)=O |
| InChI: | InChI=1/C23H26N6O5/c1-34-23(33)19(8-13-10-25-16-5-3-2-4-15(13)16)29-22(32)18(9-14-11-24-12-26-14)28-21(31)17-6-7-20(30)27-17/h2-5,10-12,17-19,25H,6-9H2,1H3,(H,24,26)(H,27,30)(H,28,31)(H,29,32)/p+1/t17-,18-,19+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.0067 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.506 g/mol | logS: -3.43034 | SlogP: -0.48356 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.32178 | Sterimol/B1: 2.26365 | Sterimol/B2: 2.36156 | Sterimol/B3: 10.0598 | |||
| Sterimol/B4: 10.8092 | Sterimol/L: 15.9609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.369 | Positive charged surface: 550.18 | Negative charged surface: 204.235 | Volume: 431.875 | |||
| Hydrophobic surface: 465.419 | Hydrophilic surface: 291.95 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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