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| SMILES: | O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCCC[NH+](CC)CC)c1ccccc1 |
| InChI: | InChI=1/C21H28N4O2/c1-3-25(4-2)15-9-14-23-21(27)19(16-18-12-8-13-22-18)24-20(26)17-10-6-5-7-11-17/h5-8,10-13,16,22H,3-4,9,14-15H2,1-2H3,(H,23,27)(H,24,26)/p+1/b19-16- |
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Potential Energy Epot(MMFF94)=47.409 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 369.489 g/mol | logS: -3.36868 | SlogP: 1.2166 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0697328 | Sterimol/B1: 3.76864 | Sterimol/B2: 4.0052 | Sterimol/B3: 4.43969 | |||
| Sterimol/B4: 8.48346 | Sterimol/L: 17.0976 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 710.123 | Positive charged surface: 473.02 | Negative charged surface: 237.104 | Volume: 385.125 | |||
| Hydrophobic surface: 542.384 | Hydrophilic surface: 167.739 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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