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| SMILES: | Oc1c(cccc1CNc1[n+](c2c([nH]1)cccc2)CCCCC)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/h4,6-7,9,11-14H,2-3,5,8,10,15-16H2,1H3,(H2,23,24,26)/p+1 |
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Potential Energy Epot(MMFF94)=23.509 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 350.486 g/mol | logS: -6.19593 | SlogP: 5.22457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103595 | Sterimol/B1: 2.22261 | Sterimol/B2: 3.98287 | Sterimol/B3: 4.69056 | |||
| Sterimol/B4: 11.3881 | Sterimol/L: 17.4925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 682.213 | Positive charged surface: 466.944 | Negative charged surface: 215.269 | Volume: 372.25 | |||
| Hydrophobic surface: 531.117 | Hydrophilic surface: 151.096 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 3 | |||
| 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.