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| SMILES: | O(C)c1ccc(cc1)C[NH+](C(C(=O)NC1CCCc2c1cccc2)C)C |
| InChI: | InChI=1/C22H28N2O2/c1-16(24(2)15-17-11-13-19(26-3)14-12-17)22(25)23-21-10-6-8-18-7-4-5-9-20(18)21/h4-5,7,9,11-14,16,21H,6,8,10,15H2,1-3H3,(H,23,25)/p+1/t16-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.719 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.486 g/mol | logS: -4.45086 | SlogP: 2.65407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0888988 | Sterimol/B1: 2.27779 | Sterimol/B2: 4.11775 | Sterimol/B3: 5.16084 | |||
| Sterimol/B4: 7.26189 | Sterimol/L: 19.3899 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 657.423 | Positive charged surface: 478.144 | Negative charged surface: 179.279 | Volume: 376 | |||
| Hydrophobic surface: 584.872 | Hydrophilic surface: 72.551 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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