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| SMILES: | OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C22H23N3O4/c1-14(26)24-19(11-15-7-3-2-4-8-15)21(27)25-20(22(28)29)12-16-13-23-18-10-6-5-9-17(16)18/h2-10,13,19-20,23H,11-12H2,1H3,(H,24,26)(H,25,27)(H,28,29)/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=99.5008 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.443 g/mol | logS: -3.88752 | SlogP: 2.02714 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.225617 | Sterimol/B1: 2.33555 | Sterimol/B2: 3.80818 | Sterimol/B3: 7.04517 | |||
| Sterimol/B4: 8.44871 | Sterimol/L: 14.6174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.795 | Positive charged surface: 373.476 | Negative charged surface: 264.544 | Volume: 374.5 | |||
| Hydrophobic surface: 458.399 | Hydrophilic surface: 182.396 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | 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
