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| SMILES: | O=C(NCCC(c1ccccc1)c1ccccc1)C(NC(=O)CCCCC[NH3+])C(C)C |
| InChI: | InChI=1/C26H37N3O2/c1-20(2)25(29-24(30)16-10-5-11-18-27)26(31)28-19-17-23(21-12-6-3-7-13-21)22-14-8-4-9-15-22/h3-4,6-9,12-15,20,23,25H,5,10-11,16-19,27H2,1-2H3,(H,28,31)(H,29,30)/p+1/t25-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.7076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.609 g/mol | logS: -4.49423 | SlogP: 3.2679 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0685709 | Sterimol/B1: 2.14089 | Sterimol/B2: 3.55393 | Sterimol/B3: 8.09844 | |||
| Sterimol/B4: 8.20181 | Sterimol/L: 22.5355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 829.05 | Positive charged surface: 590.361 | Negative charged surface: 238.689 | Volume: 462.25 | |||
| Hydrophobic surface: 643.806 | Hydrophilic surface: 185.244 | |||||
| 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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