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| SMILES: | O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(CC=C)C(=O)NC1=O |
| InChI: | InChI=1/C19H20N4O4/c1-3-8-23-18(25)14(17(24)22-19(23)26)16-15-11(6-7-20-16)12-9-10(27-2)4-5-13(12)21-15/h3-5,9,14,16,20-21H,1,6-8H2,2H3,(H,22,24,26)/p+1/t14-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=-8.79017 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.401 g/mol | logS: -2.86203 | SlogP: 0.31317 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0854508 | Sterimol/B1: 3.52343 | Sterimol/B2: 4.30654 | Sterimol/B3: 4.46315 | |||
| Sterimol/B4: 7.1105 | Sterimol/L: 17.5788 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 607.145 | Positive charged surface: 421.781 | Negative charged surface: 179.958 | Volume: 339.625 | |||
| Hydrophobic surface: 377.177 | Hydrophilic surface: 229.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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