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| SMILES: | O(C)c1cc(ccc1OC)CCNC(=O)C1CC2[NH+](CCCC2)C1C |
| InChI: | InChI=1/C20H30N2O3/c1-14-17(13-16-6-4-5-11-22(14)16)20(23)21-10-9-15-7-8-18(24-2)19(12-15)25-3/h7-8,12,14,16-17H,4-6,9-11,13H2,1-3H3,(H,21,23)/p+1/t14-,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=58.6758 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.479 g/mol | logS: -2.75519 | SlogP: 1.20827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.05587 | Sterimol/B1: 2.26244 | Sterimol/B2: 2.75746 | Sterimol/B3: 4.75574 | |||
| Sterimol/B4: 8.26045 | Sterimol/L: 19.2934 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 669.074 | Positive charged surface: 547.127 | Negative charged surface: 121.947 | Volume: 363.125 | |||
| Hydrophobic surface: 586.732 | Hydrophilic surface: 82.342 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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