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| SMILES: | O=C1NC(=Nc2c1cccc2)CN(CC(=O)NC(=O)NC1CCCCC1)CC |
| InChI: | InChI=1/C20H27N5O3/c1-2-25(12-17-22-16-11-7-6-10-15(16)19(27)23-17)13-18(26)24-20(28)21-14-8-4-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,22,23,27)(H2,21,24,26,28) |
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Potential Energy Epot(MMFF94)=68.709 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.468 g/mol | logS: -4.28879 | SlogP: 1.9404 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0548704 | Sterimol/B1: 2.19956 | Sterimol/B2: 3.88795 | Sterimol/B3: 4.37689 | |||
| Sterimol/B4: 8.4244 | Sterimol/L: 19.8105 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.208 | Positive charged surface: 480.861 | Negative charged surface: 199.347 | Volume: 368.125 | |||
| Hydrophobic surface: 494.526 | Hydrophilic surface: 185.682 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | 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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