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| SMILES: | o1c(ccc1C[NH+](Cc1cc(ccc1)C)C1CCCCC1)C(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C28H34N2O2/c1-21-10-9-11-23(18-21)19-30(25-14-7-4-8-15-25)20-26-16-17-27(32-26)28(31)29-22(2)24-12-5-3-6-13-24/h3,5-6,9-13,16-18,22,25H,4,7-8,14-15,19-20H2,1-2H3,(H,29,31)/p+1/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=49.8909 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.6 g/mol | logS: -7.09063 | SlogP: 5.62512 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106061 | Sterimol/B1: 3.05577 | Sterimol/B2: 5.30003 | Sterimol/B3: 5.46945 | |||
| Sterimol/B4: 6.62385 | Sterimol/L: 17.7234 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.719 | Positive charged surface: 482.194 | Negative charged surface: 235.525 | Volume: 460.75 | |||
| Hydrophobic surface: 651.635 | Hydrophilic surface: 66.084 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | Oprea's lead like rule: 1 | ||||
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