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| SMILES: | O1C2C(OCC2[NH2+]CC(C)C)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1 |
| InChI: | InChI=1/C21H28N4O3/c1-13(2)10-23-17-11-27-20-18(12-28-19(17)20)25-21-22-9-8-16(24-21)14-4-6-15(26-3)7-5-14/h4-9,13,17-20,23H,10-12H2,1-3H3,(H,22,24,25)/p+1/t17-,18-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=77.7867 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 385.488 g/mol | logS: -4.18776 | SlogP: 1.3183 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0316311 | Sterimol/B1: 2.32906 | Sterimol/B2: 4.07142 | Sterimol/B3: 5.12974 | |||
| Sterimol/B4: 5.32655 | Sterimol/L: 23.736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.636 | Positive charged surface: 548.762 | Negative charged surface: 157.773 | Volume: 384 | |||
| Hydrophobic surface: 574.808 | Hydrophilic surface: 136.828 | |||||
| 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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