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| SMILES: | O=C(N(Cc1ccccc1)CCC(=O)NCCCN1CCCCC1C)c1nccnc1 |
| InChI: | InChI=1/C24H33N5O2/c1-20-8-5-6-15-28(20)16-7-12-27-23(30)11-17-29(19-21-9-3-2-4-10-21)24(31)22-18-25-13-14-26-22/h2-4,9-10,13-14,18,20H,5-8,11-12,15-17,19H2,1H3,(H,27,30)/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=102.733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.561 g/mol | logS: -2.06507 | SlogP: 3.1562 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0359189 | Sterimol/B1: 2.87006 | Sterimol/B2: 2.95734 | Sterimol/B3: 4.48562 | |||
| Sterimol/B4: 9.2795 | Sterimol/L: 21.2824 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.24 | Positive charged surface: 569.394 | Negative charged surface: 185.846 | Volume: 430.875 | |||
| Hydrophobic surface: 639.439 | Hydrophilic surface: 115.801 | |||||
| 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
