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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)N1CCCC1C=O)C1N(CC=C1)C(=O)C([NH3+])C |
| InChI: | InChI=1/C22H28N4O4/c1-15(23)21(29)26-12-6-10-19(26)20(28)24-18(13-16-7-3-2-4-8-16)22(30)25-11-5-9-17(25)14-27/h2-4,6-8,10,14-15,17-19H,5,9,11-13,23H2,1H3,(H,24,28)/p+1/t15-,17-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=87.5134 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.498 g/mol | logS: -2.95941 | SlogP: -0.69883 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.141928 | Sterimol/B1: 2.4798 | Sterimol/B2: 3.87356 | Sterimol/B3: 5.69058 | |||
| Sterimol/B4: 10.1854 | Sterimol/L: 14.3741 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.497 | Positive charged surface: 474.313 | Negative charged surface: 208.183 | Volume: 406.5 | |||
| Hydrophobic surface: 447.346 | Hydrophilic surface: 235.151 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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