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| SMILES: | O=C(NC(C)c1ccccc1)/C(=C(\O)/NC(C)c1ccccc1)/CCCCC |
| InChI: | InChI=1/C24H32N2O2/c1-4-5-8-17-22(23(27)25-18(2)20-13-9-6-10-14-20)24(28)26-19(3)21-15-11-7-12-16-21/h6-7,9-16,18-19,25,27H,4-5,8,17H2,1-3H3,(H,26,28)/b23-22+/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.103 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.532 g/mol | logS: -6.03396 | SlogP: 5.7555 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.154342 | Sterimol/B1: 3.16647 | Sterimol/B2: 5.87222 | Sterimol/B3: 5.99008 | |||
| Sterimol/B4: 6.55717 | Sterimol/L: 16.9846 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 705.644 | Positive charged surface: 458.629 | Negative charged surface: 247.015 | Volume: 408.625 | |||
| Hydrophobic surface: 592.332 | Hydrophilic surface: 113.312 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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