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| SMILES: | O(CC)c1cc(ccc1)C([NH+]1CCCC1C(O)=O)c1ccc(N(C)C)cc1 |
| InChI: | InChI=1/C22H28N2O3/c1-4-27-19-8-5-7-17(15-19)21(24-14-6-9-20(24)22(25)26)16-10-12-18(13-11-16)23(2)3/h5,7-8,10-13,15,20-21H,4,6,9,14H2,1-3H3,(H,25,26)/p+1/t20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=75.2562 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.485 g/mol | logS: -3.85306 | SlogP: 2.4681 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.147671 | Sterimol/B1: 2.11655 | Sterimol/B2: 2.58129 | Sterimol/B3: 6.05926 | |||
| Sterimol/B4: 10.0929 | Sterimol/L: 16.6681 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 666.685 | Positive charged surface: 502.041 | Negative charged surface: 164.644 | Volume: 385.375 | |||
| Hydrophobic surface: 558.779 | Hydrophilic surface: 107.906 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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