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| SMILES: | O=C(NC1CCCc2c1cccc2)CCc1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C23H26N2O/c1-2-25-16-18(20-11-5-6-13-22(20)25)14-15-23(26)24-21-12-7-9-17-8-3-4-10-19(17)21/h3-6,8,10-11,13,16,21H,2,7,9,12,14-15H2,1H3,(H,24,26)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=55.9619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.474 g/mol | logS: -4.65428 | SlogP: 5.14944 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0312503 | Sterimol/B1: 2.99358 | Sterimol/B2: 3.31896 | Sterimol/B3: 3.34836 | |||
| Sterimol/B4: 8.06782 | Sterimol/L: 17.3661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 641.188 | Positive charged surface: 424.434 | Negative charged surface: 213.029 | Volume: 361.125 | |||
| Hydrophobic surface: 572.411 | Hydrophilic surface: 68.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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.