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| SMILES: | o1cccc1C([NH+](C)C)CNC(=O)CCCc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C20H25N3O2/c1-23(2)18(19-10-6-12-25-19)14-22-20(24)11-5-7-15-13-21-17-9-4-3-8-16(15)17/h3-4,6,8-10,12-13,18,21H,5,7,11,14H2,1-2H3,(H,22,24)/p+1/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=22.4277 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.447 g/mol | logS: -3.35904 | SlogP: 2.18107 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067763 | Sterimol/B1: 2.48129 | Sterimol/B2: 3.15892 | Sterimol/B3: 4.24464 | |||
| Sterimol/B4: 6.85523 | Sterimol/L: 17.6985 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.179 | Positive charged surface: 444.923 | Negative charged surface: 191.887 | Volume: 353.875 | |||
| Hydrophobic surface: 527.998 | Hydrophilic surface: 113.181 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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