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| SMILES: | Oc1c(cccc1CNc1[n+](c2c([nH]1)cccc2)CCCCCC)CC=C |
| InChI: | InChI=1/C23H29N3O/c1-3-5-6-9-16-26-21-15-8-7-14-20(21)25-23(26)24-17-19-13-10-12-18(11-4-2)22(19)27/h4,7-8,10,12-15H,2-3,5-6,9,11,16-17H2,1H3,(H2,24,25,27)/p+1 |
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Potential Energy Epot(MMFF94)=23.5098 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.513 g/mol | logS: -6.71115 | SlogP: 5.61467 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.107644 | Sterimol/B1: 2.45141 | Sterimol/B2: 3.36853 | Sterimol/B3: 5.2147 | |||
| Sterimol/B4: 12.5539 | Sterimol/L: 17.2525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 711.534 | Positive charged surface: 492.309 | Negative charged surface: 219.225 | Volume: 391.5 | |||
| Hydrophobic surface: 559.365 | Hydrophilic surface: 152.169 | |||||
| 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.