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| SMILES: | n1c2c(ccc(c2)C)c(NCCCCCCCCNc2c3c(nc4c2cccc4)cc(cc3)C)c2c1ccc c2 |
| InChI: | InChI=1/C36H38N4/c1-25-17-19-29-33(23-25)39-31-15-9-7-13-27(31)35(29)37-21-11-5-3-4-6-12-22-38-36-28-14-8-10-16-32(28)40-34-24-26(2)18-20-30(34)36/h7-10,13-20,23-24H,3-6,11-12,21-22H2,1-2H3,(H,37,39)(H,38,40) |
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Potential Energy Epot(MMFF94)=222.902 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.728 g/mol | logS: -10.4279 | SlogP: 9.57084 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.014119 | Sterimol/B1: 2.65572 | Sterimol/B2: 3.12568 | Sterimol/B3: 3.39987 | |||
| Sterimol/B4: 10.9281 | Sterimol/L: 24.123 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 937.638 | Positive charged surface: 595.64 | Negative charged surface: 324.746 | Volume: 552 | |||
| Hydrophobic surface: 850.218 | Hydrophilic surface: 87.42 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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: 2 | Oprea's lead like rule: 0 | ||||
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