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| SMILES: | O(C)c1ccc(cc1)C([NH+]1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCCC1 |
| InChI: | InChI=1/C27H36N2O2/c1-31-25-14-12-23(13-15-25)26(27(30)28-24-10-6-3-7-11-24)29-18-16-22(17-19-29)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,22,24,26H,3,6-7,10-11,16-20H2,1H3,(H,28,30)/p+1/t26-/m0/s1 |
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Potential Energy Epot(MMFF94)=78.7763 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.605 g/mol | logS: -5.69756 | SlogP: 3.81827 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0623648 | Sterimol/B1: 2.5384 | Sterimol/B2: 2.92811 | Sterimol/B3: 4.72089 | |||
| Sterimol/B4: 12.6097 | Sterimol/L: 19.8368 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 771.468 | Positive charged surface: 575.582 | Negative charged surface: 195.886 | Volume: 451.875 | |||
| Hydrophobic surface: 727.028 | Hydrophilic surface: 44.44 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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