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| SMILES: | O(C(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)CC(C)C)CC |
| InChI: | InChI=1/C19H27N3O3/c1-4-25-19(24)17(9-12(2)3)22-18(23)15(20)10-13-11-21-16-8-6-5-7-14(13)16/h5-8,11-12,15,17,21H,4,9-10,20H2,1-3H3,(H,22,23)/p+1/t15-,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=48.3113 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.451 g/mol | logS: -3.84415 | SlogP: 1.41487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.075572 | Sterimol/B1: 2.88425 | Sterimol/B2: 3.67086 | Sterimol/B3: 4.3791 | |||
| Sterimol/B4: 7.30133 | Sterimol/L: 18.9461 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.254 | Positive charged surface: 456.068 | Negative charged surface: 198.315 | Volume: 356 | |||
| Hydrophobic surface: 445.295 | Hydrophilic surface: 211.959 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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