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| SMILES: | O=C1N(CCC1)CCCNC(=O)C1c2c(cccc2)C(=O)N(CCOC)C1c1c2c([nH]c1)c ccc2 |
| InChI: | InChI=1/C28H32N4O4/c1-36-17-16-32-26(22-18-30-23-11-5-4-8-19(22)23)25(20-9-2-3-10-21(20)28(32)35)27(34)29-13-7-15-31-14-6-12-24(31)33/h2-5,8-11,18,25-26,30H,6-7,12-17H2,1H3,(H,29,34)/t25-,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=102.998 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 488.588 g/mol | logS: -4.35734 | SlogP: 3.3192 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141836 | Sterimol/B1: 3.48498 | Sterimol/B2: 3.73798 | Sterimol/B3: 6.55291 | |||
| Sterimol/B4: 8.43527 | Sterimol/L: 19.1766 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.375 | Positive charged surface: 548.36 | Negative charged surface: 209.366 | Volume: 473.25 | |||
| Hydrophobic surface: 645.045 | Hydrophilic surface: 113.33 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.