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| SMILES: | O=C(N\C(=C\c1ccccc1)\C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c 1ccccc1 |
| InChI: | InChI=1/C27H23N3O4/c31-25(19-11-5-2-6-12-19)29-23(15-18-9-3-1-4-10-18)26(32)30-24(27(33)34)16-20-17-28-22-14-8-7-13-21(20)22/h1-15,17,24,28H,16H2,(H,29,31)(H,30,32)(H,33,34)/p-1/b23-15+/t24-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.742 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 452.49 g/mol | logS: -6.41841 | SlogP: 2.41617 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.149695 | Sterimol/B1: 2.17453 | Sterimol/B2: 4.73552 | Sterimol/B3: 5.03015 | |||
| Sterimol/B4: 9.57051 | Sterimol/L: 17.2269 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.425 | Positive charged surface: 374.001 | Negative charged surface: 313.083 | Volume: 435.25 | |||
| Hydrophobic surface: 545.729 | Hydrophilic surface: 143.696 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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