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| SMILES: | O=C(NCCC(c1ccccc1)c1ccccc1)C(NC(=O)CCCCCN)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)/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.0219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.601 g/mol | logS: -4.83207 | SlogP: 4.1288 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0377015 | Sterimol/B1: 1.98108 | Sterimol/B2: 3.63845 | Sterimol/B3: 4.32553 | |||
| Sterimol/B4: 11.2557 | Sterimol/L: 23.7446 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 815.783 | Positive charged surface: 580.143 | Negative charged surface: 235.639 | Volume: 452.25 | |||
| Hydrophobic surface: 655.504 | Hydrophilic surface: 160.279 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules
