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| SMILES: | O(CC)c1ccccc1C([NH+]1CCCCC1C(O)=O)Cc1ncccc1 |
| InChI: | InChI=1/C21H26N2O3/c1-2-26-20-12-4-3-10-17(20)19(15-16-9-5-7-13-22-16)23-14-8-6-11-18(23)21(24)25/h3-5,7,9-10,12-13,18-19H,2,6,8,11,14-15H2,1H3,(H,24,25)/p+1/t18-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=52.076 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.458 g/mol | logS: -3.08367 | SlogP: 2.38157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.501922 | Sterimol/B1: 2.8198 | Sterimol/B2: 3.00715 | Sterimol/B3: 7.8527 | |||
| Sterimol/B4: 8.02396 | Sterimol/L: 13.4958 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.582 | Positive charged surface: 401.441 | Negative charged surface: 184.142 | Volume: 362.375 | |||
| Hydrophobic surface: 511.488 | Hydrophilic surface: 74.094 | |||||
| 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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