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| SMILES: | O=C(NC(C)c1ccccc1)C(CCCC)C(=O)NC(C)c1ccccc1 |
| InChI: | InChI=1/C23H30N2O2/c1-4-5-16-21(22(26)24-17(2)19-12-8-6-9-13-19)23(27)25-18(3)20-14-10-7-11-15-20/h6-15,17-18,21H,4-5,16H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+,21+ |
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Potential Energy Epot(MMFF94)=62.4796 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.505 g/mol | logS: -5.75525 | SlogP: 4.7386 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0944311 | Sterimol/B1: 2.37803 | Sterimol/B2: 3.83629 | Sterimol/B3: 4.07136 | |||
| Sterimol/B4: 9.49356 | Sterimol/L: 18.3433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.032 | Positive charged surface: 414.475 | Negative charged surface: 265.557 | Volume: 389.375 | |||
| Hydrophobic surface: 570.042 | Hydrophilic surface: 109.99 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | Oprea's lead like rule: 1 | ||||
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