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| SMILES: | [nH]1nc(N)c2c3c(CN(CC3)C3CCCCC3)c(nc12)Nc1ccccc1 |
| InChI: | InChI=1/C21H26N6/c22-19-18-16-11-12-27(15-9-5-2-6-10-15)13-17(16)20(24-21(18)26-25-19)23-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H4,22,23,24,25,26) |
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Potential Energy Epot(MMFF94)=89.9135 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 362.481 g/mol | logS: -5.1367 | SlogP: 4.24087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0557964 | Sterimol/B1: 3.06799 | Sterimol/B2: 3.59565 | Sterimol/B3: 3.78659 | |||
| Sterimol/B4: 10.1505 | Sterimol/L: 16.4944 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 615.515 | Positive charged surface: 442.788 | Negative charged surface: 167.537 | Volume: 356.5 | |||
| Hydrophobic surface: 469.388 | Hydrophilic surface: 146.127 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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