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| SMILES: | O(C)c1ccccc1CNC(=O)C1C2CC([NH+](C1)CC2)Cn1nnc(c1)CO |
| InChI: | InChI=1/C20H27N5O3/c1-28-19-5-3-2-4-15(19)9-21-20(27)18-12-24-7-6-14(18)8-17(24)11-25-10-16(13-26)22-23-25/h2-5,10,14,17-18,26H,6-9,11-13H2,1H3,(H,21,27)/p+1/t14-,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.9541 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.476 g/mol | logS: -1.55751 | SlogP: 0.1879 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133162 | Sterimol/B1: 2.90767 | Sterimol/B2: 5.24587 | Sterimol/B3: 5.26664 | |||
| Sterimol/B4: 7.44421 | Sterimol/L: 15.2315 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 660.132 | Positive charged surface: 507.717 | Negative charged surface: 152.414 | Volume: 376 | |||
| Hydrophobic surface: 501.845 | Hydrophilic surface: 158.287 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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