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| SMILES: | O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)C1C(=O)N(CC)C(=O)NC1=O |
| InChI: | InChI=1/C18H20N4O4/c1-3-22-17(24)13(16(23)21-18(22)25)15-14-10(6-7-19-15)11-8-9(26-2)4-5-12(11)20-14/h4-5,8,13,15,19-20H,3,6-7H2,1-2H3,(H,21,23,25)/p+1/t13-,15+/m0/s1 |
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Potential Energy Epot(MMFF94)=-10.5472 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.39 g/mol | logS: -2.69301 | SlogP: 0.14707 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0594232 | Sterimol/B1: 2.99872 | Sterimol/B2: 4.11941 | Sterimol/B3: 4.64221 | |||
| Sterimol/B4: 5.76343 | Sterimol/L: 18.7523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.068 | Positive charged surface: 426.03 | Negative charged surface: 161.343 | Volume: 326.625 | |||
| Hydrophobic surface: 395.573 | Hydrophilic surface: 197.495 | |||||
| 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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