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| SMILES: | Fc1cc2[nH]c(nc2cc1C(=[NH2+])N)-c1cccc(OC2CCCCC2C)c1O |
| InChI: | InChI=1/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/p+1/t11-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=42.9772 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.447 g/mol | logS: -6.57505 | SlogP: 2.4965 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0313646 | Sterimol/B1: 2.30619 | Sterimol/B2: 2.84424 | Sterimol/B3: 5.20954 | |||
| Sterimol/B4: 7.61102 | Sterimol/L: 19.6288 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.028 | Positive charged surface: 445.583 | Negative charged surface: 200.446 | Volume: 360.5 | |||
| Hydrophobic surface: 455.682 | Hydrophilic surface: 190.346 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 2 | |||
| 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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