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| SMILES: | O(C)c1cc(NC(=O)N2CC(CCC2)c2[nH]c3cc(C)c(cc3n2)C)ccc1 |
| InChI: | InChI=1/C22H26N4O2/c1-14-10-19-20(11-15(14)2)25-21(24-19)16-6-5-9-26(13-16)22(27)23-17-7-4-8-18(12-17)28-3/h4,7-8,10-12,16H,5-6,9,13H2,1-3H3,(H,23,27)(H,24,25)/t16-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.753 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.476 g/mol | logS: -4.82825 | SlogP: 4.59984 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0416655 | Sterimol/B1: 2.53752 | Sterimol/B2: 3.27133 | Sterimol/B3: 5.27648 | |||
| Sterimol/B4: 7.24754 | Sterimol/L: 21.8603 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 676.781 | Positive charged surface: 465.334 | Negative charged surface: 211.446 | Volume: 371.25 | |||
| Hydrophobic surface: 596.161 | Hydrophilic surface: 80.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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.