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| SMILES: | O=C(Nc1ncccc1C)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12 |
| InChI: | InChI=1/C22H27N7O/c1-15-7-5-10-23-19(15)27-22(30)16-8-6-11-28(13-16)20-18-21(25-14-24-20)29-12-4-2-3-9-17(29)26-18/h5,7,10,14,16H,2-4,6,8-9,11-13H2,1H3,(H,23,27,30)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.044 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.506 g/mol | logS: -3.7445 | SlogP: 3.37759 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0204858 | Sterimol/B1: 2.43402 | Sterimol/B2: 2.56641 | Sterimol/B3: 4.03356 | |||
| Sterimol/B4: 7.56651 | Sterimol/L: 20.6559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 681.903 | Positive charged surface: 535.542 | Negative charged surface: 146.361 | Volume: 388.375 | |||
| Hydrophobic surface: 565.887 | Hydrophilic surface: 116.016 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.