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| SMILES: | OC1(N(c2cc(C)c(cc2)C)C(=O)Nc2c1cccc2)C(=O)NCC1[NH+](CCC1)CC |
| InChI: | InChI=1/C24H30N4O3/c1-4-27-13-7-8-19(27)15-25-22(29)24(31)20-9-5-6-10-21(20)26-23(30)28(24)18-12-11-16(2)17(3)14-18/h5-6,9-12,14,19,31H,4,7-8,13,15H2,1-3H3,(H,25,29)(H,26,30)/p+1/t19-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=82.5065 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.537 g/mol | logS: -4.99538 | SlogP: 1.99554 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.221757 | Sterimol/B1: 2.37396 | Sterimol/B2: 3.07087 | Sterimol/B3: 5.55554 | |||
| Sterimol/B4: 9.9186 | Sterimol/L: 15.1038 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 655.036 | Positive charged surface: 438.803 | Negative charged surface: 216.233 | Volume: 423.75 | |||
| Hydrophobic surface: 508.675 | Hydrophilic surface: 146.361 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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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