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| SMILES: | O1C2C(OCC2OC(=O)Nc2ccc(Oc3ccccc3)cc2)C(n2nnc(c2)C[NH+](C)C)C 1 |
| InChI: | InChI=1/C24H27N5O5/c1-28(2)12-17-13-29(27-26-17)20-14-31-23-21(15-32-22(20)23)34-24(30)25-16-8-10-19(11-9-16)33-18-6-4-3-5-7-18/h3-11,13,20-23H,12,14-15H2,1-2H3,(H,25,30)/p+1/t20-,21+,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=78.2388 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 466.518 g/mol | logS: -3.67409 | SlogP: 2.0328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0234775 | Sterimol/B1: 3.08275 | Sterimol/B2: 4.0169 | Sterimol/B3: 4.79294 | |||
| Sterimol/B4: 4.84169 | Sterimol/L: 24.6301 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.76 | Positive charged surface: 561.381 | Negative charged surface: 232.379 | Volume: 439.125 | |||
| Hydrophobic surface: 609.415 | Hydrophilic surface: 184.345 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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