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| SMILES: | O=C(N(CCc1[nH]c2c(n1)cccc2)C1CCCC1)Nc1cc(cc(c1)C)C |
| InChI: | InChI=1/C23H28N4O/c1-16-13-17(2)15-18(14-16)24-23(28)27(19-7-3-4-8-19)12-11-22-25-20-9-5-6-10-21(20)26-22/h5-6,9-10,13-15,19H,3-4,7-8,11-12H2,1-2H3,(H,24,28)(H,25,26) |
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Potential Energy Epot(MMFF94)=73.1573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.504 g/mol | logS: -5.30685 | SlogP: 5.19891 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0443885 | Sterimol/B1: 2.05905 | Sterimol/B2: 3.01089 | Sterimol/B3: 3.85227 | |||
| Sterimol/B4: 10.4039 | Sterimol/L: 19.195 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 684.895 | Positive charged surface: 449.325 | Negative charged surface: 235.57 | Volume: 386.125 | |||
| Hydrophobic surface: 619.828 | Hydrophilic surface: 65.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.