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| SMILES: | O=C(NCCC[NH+](CC)CC)c1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1 |
| InChI: | InChI=1/C27H30N4O/c1-3-31(4-2)17-7-15-29-27(32)20-10-12-23(13-11-20)30-25-14-16-28-26-19-22-9-6-5-8-21(22)18-24(25)26/h5-6,8-14,16,18-19H,3-4,7,15,17H2,1-2H3,(H,28,30)(H,29,32)/p+1 |
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Potential Energy Epot(MMFF94)=87.1823 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.572 g/mol | logS: -6.34744 | SlogP: 4.1762 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0482814 | Sterimol/B1: 2.39864 | Sterimol/B2: 3.95383 | Sterimol/B3: 5.5491 | |||
| Sterimol/B4: 8.77055 | Sterimol/L: 23.1457 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.457 | Positive charged surface: 526.78 | Negative charged surface: 249.001 | Volume: 447.5 | |||
| Hydrophobic surface: 658.066 | Hydrophilic surface: 133.391 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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