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| SMILES: | O(C)c1ccc(cc1)\C=C/c1nc(Nc2cc(C[NH+]3CCCCC3)c(O)cc2)c2c(n1)c ccc2 |
| InChI: | InChI=1/C29H30N4O2/c1-35-24-13-9-21(10-14-24)11-16-28-31-26-8-4-3-7-25(26)29(32-28)30-23-12-15-27(34)22(19-23)20-33-17-5-2-6-18-33/h3-4,7-16,19,34H,2,5-6,17-18,20H2,1H3,(H,30,31,32)/p+1/b16-11- |
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Potential Energy Epot(MMFF94)=71.6178 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.593 g/mol | logS: -6.43474 | SlogP: 5.0932 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769546 | Sterimol/B1: 3.31069 | Sterimol/B2: 3.80823 | Sterimol/B3: 4.94003 | |||
| Sterimol/B4: 8.0434 | Sterimol/L: 20.7355 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.293 | Positive charged surface: 578.847 | Negative charged surface: 221.479 | Volume: 474.75 | |||
| Hydrophobic surface: 713.071 | Hydrophilic surface: 93.222 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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