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| SMILES: | O1CC[NH+](CC1)CCN(C/C(=C\c1ccccc1)/CCCCC)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C27H43N3O2/c1-2-3-6-13-25(22-24-11-7-4-8-12-24)23-30(17-16-29-18-20-32-21-19-29)27(31)28-26-14-9-5-10-15-26/h4,7-8,11-12,22,26H,2-3,5-6,9-10,13-21,23H2,1H3,(H,28,31)/p+1/b25-22+ |
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Potential Energy Epot(MMFF94)=55.493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.668 g/mol | logS: -5.48601 | SlogP: 3.9097 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944154 | Sterimol/B1: 2.1883 | Sterimol/B2: 5.53274 | Sterimol/B3: 5.94751 | |||
| Sterimol/B4: 10.301 | Sterimol/L: 16.7095 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 816.879 | Positive charged surface: 640.356 | Negative charged surface: 176.523 | Volume: 486.75 | |||
| Hydrophobic surface: 730.217 | Hydrophilic surface: 86.662 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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