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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(C)C)C(O)=O |
| InChI: | InChI=1/C19H24N4O5/c1-12(2)16(18(25)26)23-17(24)15(8-14-9-20-11-21-14)22-19(27)28-10-13-6-4-3-5-7-13/h3-7,9,11-12,15-16H,8,10H2,1-2H3,(H,20,21)(H,22,27)(H,23,24)(H,25,26)/t15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=71.6304 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.424 g/mol | logS: -3.0935 | SlogP: 1.73897 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0643106 | Sterimol/B1: 2.60185 | Sterimol/B2: 2.90369 | Sterimol/B3: 4.78196 | |||
| Sterimol/B4: 9.00475 | Sterimol/L: 18.2032 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 659.784 | Positive charged surface: 438.938 | Negative charged surface: 220.846 | Volume: 363.375 | |||
| Hydrophobic surface: 422.577 | Hydrophilic surface: 237.207 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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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Ions/Tautomers related molecules: no related molecules available.