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| SMILES: | O=C(Nc1ccc(cc1)C)N(CC1CC[NH2+]CC1)C/C(=C\c1ccccc1)/CCCCC |
| InChI: | InChI=1/C28H39N3O/c1-3-4-6-11-26(20-24-9-7-5-8-10-24)22-31(21-25-16-18-29-19-17-25)28(32)30-27-14-12-23(2)13-15-27/h5,7-10,12-15,20,25,29H,3-4,6,11,16-19,21-22H2,1-2H3,(H,30,32)/p+1/b26-20+ |
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Potential Energy Epot(MMFF94)=40.2396 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.648 g/mol | logS: -6.51893 | SlogP: 5.46622 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108825 | Sterimol/B1: 2.33968 | Sterimol/B2: 4.70856 | Sterimol/B3: 6.11228 | |||
| Sterimol/B4: 10.2669 | Sterimol/L: 17.7293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 813.699 | Positive charged surface: 594.569 | Negative charged surface: 219.13 | Volume: 480.875 | |||
| Hydrophobic surface: 710.31 | Hydrophilic surface: 103.389 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 0 | ||||
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