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| SMILES: | O(C)c1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)[O-])cc1 |
| InChI: | InChI=1/C23H28N4O5/c1-15(2)13-19(25-23(31)27-26-17-9-11-18(32-3)12-10-17)21(28)24-20(22(29)30)14-16-7-5-4-6-8-16/h4-12,15,19-20H,13-14H2,1-3H3,(H,24,28)(H,25,31)(H,29,30)/p-1/b27-26+/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=82.0862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 439.492 g/mol | logS: -5.55038 | SlogP: 2.38057 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.13863 | Sterimol/B1: 2.02067 | Sterimol/B2: 4.978 | Sterimol/B3: 6.60045 | |||
| Sterimol/B4: 8.8338 | Sterimol/L: 18.6429 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 741.57 | Positive charged surface: 451.517 | Negative charged surface: 290.053 | Volume: 424.5 | |||
| Hydrophobic surface: 548.604 | Hydrophilic surface: 192.966 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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