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| SMILES: | Oc1c(cccc1CNc1nc2c(n1CCCCC)cccc2)CC=C |
| InChI: | InChI=1/C22H27N3O/c1-3-5-8-15-25-20-14-7-6-13-19(20)24-22(25)23-16-18-12-9-11-17(10-4-2)21(18)26/h4,6-7,9,11-14,26H,2-3,5,8,10,15-16H2,1H3,(H,23,24) |
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Potential Energy Epot(MMFF94)=46.5615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.478 g/mol | logS: -6.22032 | SlogP: 5.80547 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103222 | Sterimol/B1: 2.22741 | Sterimol/B2: 3.99965 | Sterimol/B3: 4.67292 | |||
| Sterimol/B4: 11.5104 | Sterimol/L: 17.4523 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.633 | Positive charged surface: 451.296 | Negative charged surface: 231.337 | Volume: 371.25 | |||
| Hydrophobic surface: 546.084 | Hydrophilic surface: 136.549 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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.