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| SMILES: | OC(=O)C1[NH+](CCC1)C(c1cc(ccc1)C)c1ccc(N(C)C)cc1 |
| InChI: | InChI=1/C21H26N2O2/c1-15-6-4-7-17(14-15)20(23-13-5-8-19(23)21(24)25)16-9-11-18(12-10-16)22(2)3/h4,6-7,9-12,14,19-20H,5,8,13H2,1-3H3,(H,24,25)/p+1/t19-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=71.1301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.459 g/mol | logS: -3.94939 | SlogP: 2.37782 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.177015 | Sterimol/B1: 2.45261 | Sterimol/B2: 2.66171 | Sterimol/B3: 5.70391 | |||
| Sterimol/B4: 10.4609 | Sterimol/L: 15.1409 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 617.4 | Positive charged surface: 453.534 | Negative charged surface: 163.866 | Volume: 357.625 | |||
| Hydrophobic surface: 537.423 | Hydrophilic surface: 79.977 | |||||
| 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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