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| SMILES: | O1C(CO)C([NH2+]Cc2ccccc2)CC1N1C=C(C)C(=O)NC1=O |
| InChI: | InChI=1/C17H21N3O4/c1-11-9-20(17(23)19-16(11)22)15-7-13(14(10-21)24-15)18-8-12-5-3-2-4-6-12/h2-6,9,13-15,18,21H,7-8,10H2,1H3,(H,19,22,23)/p+1/t13-,14+,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=24.8039 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.38 g/mol | logS: -2.0059 | SlogP: -0.0521 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0559414 | Sterimol/B1: 2.13472 | Sterimol/B2: 3.0694 | Sterimol/B3: 3.63852 | |||
| Sterimol/B4: 8.94291 | Sterimol/L: 16.857 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 588.106 | Positive charged surface: 371.131 | Negative charged surface: 216.975 | Volume: 316.875 | |||
| Hydrophobic surface: 416.833 | Hydrophilic surface: 171.273 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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