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| SMILES: | O(CC)c1ccccc1NC(=O)C[NH+]1C2CC(O)(CC1CC2)c1cccnc1 |
| InChI: | InChI=1/C22H27N3O3/c1-2-28-20-8-4-3-7-19(20)24-21(26)15-25-17-9-10-18(25)13-22(27,12-17)16-6-5-11-23-14-16/h3-8,11,14,17-18,27H,2,9-10,12-13,15H2,1H3,(H,24,26)/p+1/t17-,18+,22+ |
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Potential Energy Epot(MMFF94)=89.9683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.484 g/mol | logS: -3.25004 | SlogP: 1.8278 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0518398 | Sterimol/B1: 2.54318 | Sterimol/B2: 3.44656 | Sterimol/B3: 3.81846 | |||
| Sterimol/B4: 8.62826 | Sterimol/L: 18.4598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.015 | Positive charged surface: 490.856 | Negative charged surface: 183.159 | Volume: 382.5 | |||
| Hydrophobic surface: 567.975 | Hydrophilic surface: 106.04 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | 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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