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| SMILES: | O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NC2CCCCC2C)C(=C1)C |
| InChI: | InChI=1/C22H28N4O2/c1-4-18(22(28)23-17-11-7-5-9-14(17)2)26-19-12-8-6-10-16(19)21-24-20(27)13-15(3)25(21)26/h6,8,10,12-14,17-18H,4-5,7,9,11H2,1-3H3,(H,23,28)/t14-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=133.965 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.492 g/mol | logS: -4.96036 | SlogP: 3.3877 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153018 | Sterimol/B1: 2.45055 | Sterimol/B2: 5.32209 | Sterimol/B3: 6.3225 | |||
| Sterimol/B4: 7.12802 | Sterimol/L: 15.7131 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 627.52 | Positive charged surface: 393.554 | Negative charged surface: 233.965 | Volume: 378.25 | |||
| Hydrophobic surface: 488.697 | Hydrophilic surface: 138.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.