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| SMILES: | O=C(NC(Cc1ccccc1)C(=O)NC(C(=O)[O-])C)c1n(c2c(cc(cc2)C)c1)C |
| InChI: | InChI=1/C23H25N3O4/c1-14-9-10-19-17(11-14)13-20(26(19)3)22(28)25-18(12-16-7-5-4-6-8-16)21(27)24-15(2)23(29)30/h4-11,13,15,18H,12H2,1-3H3,(H,24,27)(H,25,28)(H,29,30)/p-1/t15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=67.5928 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -4.9272 | SlogP: 1.44159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0518576 | Sterimol/B1: 3.02273 | Sterimol/B2: 4.02188 | Sterimol/B3: 4.4133 | |||
| Sterimol/B4: 9.8523 | Sterimol/L: 18.4198 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 691.34 | Positive charged surface: 395.975 | Negative charged surface: 289.593 | Volume: 397.375 | |||
| Hydrophobic surface: 535.619 | Hydrophilic surface: 155.721 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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