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| SMILES: | O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C24H29N3O3/c28-24(25-21-7-3-5-19-4-1-2-6-20(19)21)16-27-12-10-26(11-13-27)15-18-8-9-22-23(14-18)30-17-29-22/h1-2,4,6,8-9,14,21H,3,5,7,10-13,15-17H2,(H,25,28)/p+1/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.5778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.522 g/mol | logS: -4.0751 | SlogP: 1.67147 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0530256 | Sterimol/B1: 2.50735 | Sterimol/B2: 2.85319 | Sterimol/B3: 4.69442 | |||
| Sterimol/B4: 9.46122 | Sterimol/L: 18.1686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 708.655 | Positive charged surface: 516.556 | Negative charged surface: 192.099 | Volume: 408.125 | |||
| Hydrophobic surface: 593.327 | Hydrophilic surface: 115.328 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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