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| SMILES: | O1CCCC1Cn1nnnc1CN(CC1=Cc2cc(ccc2NC1=O)CC)Cc1ccccc1 |
| InChI: | InChI=1/C26H30N6O2/c1-2-19-10-11-24-21(13-19)14-22(26(33)27-24)16-31(15-20-7-4-3-5-8-20)18-25-28-29-30-32(25)17-23-9-6-12-34-23/h3-5,7-8,10-11,13-14,23H,2,6,9,12,15-18H2,1H3,(H,27,33)/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=115.466 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 458.566 g/mol | logS: -5.01904 | SlogP: 4.25157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.188035 | Sterimol/B1: 3.25135 | Sterimol/B2: 6.02694 | Sterimol/B3: 6.15763 | |||
| Sterimol/B4: 6.57101 | Sterimol/L: 16.2962 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 677.789 | Positive charged surface: 450.664 | Negative charged surface: 207.693 | Volume: 444.625 | |||
| Hydrophobic surface: 559.23 | Hydrophilic surface: 118.559 | |||||
| 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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