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| SMILES: | O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])C(NC(=O)C)Cc1ccccc1 |
| 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)/p-1/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=74.3255 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.435 g/mol | logS: -4.14797 | SlogP: 0.69244 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.21076 | Sterimol/B1: 2.06743 | Sterimol/B2: 3.1152 | Sterimol/B3: 6.27626 | |||
| Sterimol/B4: 10.1457 | Sterimol/L: 14.4141 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 622.563 | Positive charged surface: 343.59 | Negative charged surface: 276.126 | Volume: 377.625 | |||
| Hydrophobic surface: 457.578 | Hydrophilic surface: 164.985 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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