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| SMILES: | O1CCCC1Cn1nnnc1CN(CC1=Cc2cc(ccc2NC1=O)C)CCc1ccccc1 |
| InChI: | InChI=1/C26H30N6O2/c1-19-9-10-24-21(14-19)15-22(26(33)27-24)16-31(12-11-20-6-3-2-4-7-20)18-25-28-29-30-32(25)17-23-8-5-13-34-23/h2-4,6-7,9-10,14-15,23H,5,8,11-13,16-18H2,1H3,(H,27,33)/t23-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.3958 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.566 g/mol | logS: -4.56529 | SlogP: 3.77369 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.284163 | Sterimol/B1: 4.69489 | Sterimol/B2: 5.02596 | Sterimol/B3: 5.56896 | |||
| Sterimol/B4: 8.38621 | Sterimol/L: 15.9909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 738.767 | Positive charged surface: 461.735 | Negative charged surface: 244.981 | Volume: 449.625 | |||
| Hydrophobic surface: 636.757 | Hydrophilic surface: 102.01 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules
