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| SMILES: | O1C2C(OCC2NC(=O)CC2(CCCC2)CC(=O)[O-])C(Nc2nc(ccn2)-c2ccccc2) C1 |
| InChI: | InChI=1/C25H30N4O5/c30-20(12-25(13-21(31)32)9-4-5-10-25)27-18-14-33-23-19(15-34-22(18)23)29-24-26-11-8-17(28-24)16-6-2-1-3-7-16/h1-3,6-8,11,18-19,22-23H,4-5,9-10,12-15H2,(H,27,30)(H,31,32)(H,26,28,29)/p-1/t18-,19-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=60.5582 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 465.53 g/mol | logS: -6.01739 | SlogP: 1.297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0360304 | Sterimol/B1: 3.91647 | Sterimol/B2: 3.97637 | Sterimol/B3: 4.50397 | |||
| Sterimol/B4: 5.95923 | Sterimol/L: 23.2662 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 745.487 | Positive charged surface: 506.091 | Negative charged surface: 235.002 | Volume: 434.5 | |||
| Hydrophobic surface: 585.953 | Hydrophilic surface: 159.534 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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