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| SMILES: | O1C2C(OCC2[NH2+]Cc2ccccc2)C(Nc2nc(ccn2)-c2ccccc2OC)C1 |
| InChI: | InChI=1/C24H26N4O3/c1-29-21-10-6-5-9-17(21)18-11-12-25-24(27-18)28-20-15-31-22-19(14-30-23(20)22)26-13-16-7-3-2-4-8-16/h2-12,19-20,22-23,26H,13-15H2,1H3,(H,25,27,28)/p+1/t19-,20-,22+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=93.3596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.505 g/mol | logS: -5.22491 | SlogP: 2.1289 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0481753 | Sterimol/B1: 2.10057 | Sterimol/B2: 2.33329 | Sterimol/B3: 5.69065 | |||
| Sterimol/B4: 7.5697 | Sterimol/L: 22.8868 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 747.122 | Positive charged surface: 542.95 | Negative charged surface: 202.139 | Volume: 413.875 | |||
| Hydrophobic surface: 653.568 | Hydrophilic surface: 93.554 | |||||
| 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: 1 | ||||
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