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| SMILES: | n1c2c(cc(cc2)CC)c(NCCCCCCNc2c3cc(ccc3nc3c2cccc3)CC)c2c1cccc2 |
| InChI: | InChI=1/C36H38N4/c1-3-25-17-19-33-29(23-25)35(27-13-7-9-15-31(27)39-33)37-21-11-5-6-12-22-38-36-28-14-8-10-16-32(28)40-34-20-18-26(4-2)24-30(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)=222.833 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 526.728 g/mol | logS: -10.4279 | SlogP: 9.29854 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0215612 | Sterimol/B1: 2.28791 | Sterimol/B2: 2.50868 | Sterimol/B3: 4.35876 | |||
| Sterimol/B4: 11.741 | Sterimol/L: 21.2965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 925.562 | Positive charged surface: 594.499 | Negative charged surface: 314.241 | Volume: 551.25 | |||
| Hydrophobic surface: 792.811 | Hydrophilic surface: 132.751 | |||||
| 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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