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| SMILES: | O=C1N\C(=N\C2CCCCC2)\C2(N1c1ccccc1)CC[NH+](CC2)CCc1ccccc1 |
| InChI: | InChI=1/C27H34N4O/c32-26-29-25(28-23-12-6-2-7-13-23)27(31(26)24-14-8-3-9-15-24)17-20-30(21-18-27)19-16-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,23H,2,6-7,12-13,16-21H2,(H,28,29,32)/p+1 |
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Potential Energy Epot(MMFF94)=53.0417 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.604 g/mol | logS: -5.67951 | SlogP: 3.60757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0661572 | Sterimol/B1: 3.42777 | Sterimol/B2: 3.52893 | Sterimol/B3: 3.77455 | |||
| Sterimol/B4: 9.55809 | Sterimol/L: 18.7033 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.084 | Positive charged surface: 472.336 | Negative charged surface: 231.748 | Volume: 449.125 | |||
| Hydrophobic surface: 633.533 | Hydrophilic surface: 70.551 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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