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| SMILES: | OC12C(CCCC1)C([NH+](CC2)CC(=O)Nc1ccccc1)c1ccc(N(CC)CC)cc1 |
| InChI: | InChI=1/C27H37N3O2/c1-3-29(4-2)23-15-13-21(14-16-23)26-24-12-8-9-17-27(24,32)18-19-30(26)20-25(31)28-22-10-6-5-7-11-22/h5-7,10-11,13-16,24,26,32H,3-4,8-9,12,17-20H2,1-2H3,(H,28,31)/p+1/t24-,26-,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=88.0285 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 436.62 g/mol | logS: -5.30397 | SlogP: 3.518 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.138968 | Sterimol/B1: 2.14688 | Sterimol/B2: 2.39776 | Sterimol/B3: 5.52584 | |||
| Sterimol/B4: 12.6421 | Sterimol/L: 16.7198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 760.114 | Positive charged surface: 546.274 | Negative charged surface: 213.84 | Volume: 465.5 | |||
| Hydrophobic surface: 630.42 | Hydrophilic surface: 129.694 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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