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| SMILES: | O(C)c1cc(ccc1)C(CC(=O)NC1CCCCNC1=O)c1n2c(nc1)C(=CC=C2)C |
| InChI: | InChI=1/C24H28N4O3/c1-16-7-6-12-28-21(15-26-23(16)28)19(17-8-5-9-18(13-17)31-2)14-22(29)27-20-10-3-4-11-25-24(20)30/h5-9,12-13,15,19-20H,3-4,10-11,14H2,1-2H3,(H,25,30)(H,27,29)/t19-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=124.736 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.513 g/mol | logS: -3.49467 | SlogP: 3.0862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.126216 | Sterimol/B1: 2.50983 | Sterimol/B2: 3.54919 | Sterimol/B3: 5.31039 | |||
| Sterimol/B4: 10.6497 | Sterimol/L: 16.7683 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.354 | Positive charged surface: 480.962 | Negative charged surface: 211.391 | Volume: 408.375 | |||
| Hydrophobic surface: 586.83 | Hydrophilic surface: 105.524 | |||||
| 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: 1 | ||||
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