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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)N1CC=CC1C=O)C1N(CCC1)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/h2-5,7-9,14-15,17-19H,6,10-13,23H2,1H3,(H,24,28)/p+1/t15-,17-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=83.391 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: 0.241278 | Sterimol/B1: 2.87056 | Sterimol/B2: 4.22555 | Sterimol/B3: 7.02221 | |||
| Sterimol/B4: 8.94274 | Sterimol/L: 15.4271 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.569 | Positive charged surface: 469.651 | Negative charged surface: 229.918 | Volume: 405.75 | |||
| Hydrophobic surface: 461.684 | Hydrophilic surface: 237.885 | |||||
| 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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