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| SMILES: | O=C(NCC[NH+]1CCCCC1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2 |
| InChI: | InChI=1/C23H28N4O/c28-23(24-12-16-26-13-6-2-7-14-26)17-20(19-9-3-1-4-10-19)21-18-25-22-11-5-8-15-27(21)22/h1,3-5,8-11,15,18,20H,2,6-7,12-14,16-17H2,(H,24,28)/p+1/t20-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.443 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 377.512 g/mol | logS: -3.12827 | SlogP: 2.0876 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.092896 | Sterimol/B1: 2.5671 | Sterimol/B2: 3.97673 | Sterimol/B3: 4.96813 | |||
| Sterimol/B4: 7.54868 | Sterimol/L: 19.3347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.865 | Positive charged surface: 474.481 | Negative charged surface: 200.384 | Volume: 394.125 | |||
| Hydrophobic surface: 595.141 | Hydrophilic surface: 79.724 | |||||
| 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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