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| SMILES: | o1cccc1CNc1ncnc2n(cnc12)CCCCCCn1c2ncnc(NCc3occc3)c2nc1 |
| InChI: | InChI=1/C26H28N10O2/c1(3-9-35-17-33-21-23(29-15-31-25(21)35)27-13-19-7-5-11-37-19)2-4-10-36-18-34-22-24(30-16-32-26(22)36)28-14-20-8-6-12-38-20/h5-8,11-12,15-18H,1-4,9-10,13-14H2,(H,27,29,31)(H,28,30,32) |
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Potential Energy Epot(MMFF94)=75.0458 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 512.578 g/mol | logS: -7.20282 | SlogP: 5.7024 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0210771 | Sterimol/B1: 2.68942 | Sterimol/B2: 3.94485 | Sterimol/B3: 5.12507 | |||
| Sterimol/B4: 5.44791 | Sterimol/L: 30.3698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 904.522 | Positive charged surface: 649.065 | Negative charged surface: 255.457 | Volume: 483.625 | |||
| Hydrophobic surface: 676.966 | Hydrophilic surface: 227.556 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.