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| SMILES: | O=C(NCCC(c1ccccc1)c1ccccc1)C(NC(=O)CCCCC[NH3+])CCC |
| InChI: | InChI=1/C26H37N3O2/c1-2-12-24(29-25(30)17-10-5-11-19-27)26(31)28-20-18-23(21-13-6-3-7-14-21)22-15-8-4-9-16-22/h3-4,6-9,13-16,23-24H,2,5,10-12,17-20,27H2,1H3,(H,28,31)(H,29,30)/p+1/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.6474 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.609 g/mol | logS: -4.80768 | SlogP: 3.412 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0398173 | Sterimol/B1: 2.13858 | Sterimol/B2: 3.40106 | Sterimol/B3: 4.98025 | |||
| Sterimol/B4: 12.2613 | Sterimol/L: 23.6897 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 847.047 | Positive charged surface: 610.066 | Negative charged surface: 236.982 | Volume: 461.375 | |||
| Hydrophobic surface: 665.808 | Hydrophilic surface: 181.239 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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