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| SMILES: | Oc1cc2c(nccc2C(O)(CC)C2[NH+]3C/C(/C(C2)CC3)=C/C)cc1 |
| InChI: | InChI=1/C21H26N2O2/c1-3-14-13-23-10-8-15(14)11-20(23)21(25,4-2)18-7-9-22-19-6-5-16(24)12-17(18)19/h3,5-7,9,12,15,20,24-25H,4,8,10-11,13H2,1-2H3/p+1/b14-3-/t15-,20-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=86.5143 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.459 g/mol | logS: -3.07889 | SlogP: 2.4729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.263289 | Sterimol/B1: 2.296 | Sterimol/B2: 2.90286 | Sterimol/B3: 6.3617 | |||
| Sterimol/B4: 8.22479 | Sterimol/L: 13.609 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 576.293 | Positive charged surface: 422.486 | Negative charged surface: 153.523 | Volume: 348.75 | |||
| Hydrophobic surface: 444.622 | Hydrophilic surface: 131.671 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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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