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| SMILES: | O=C(NCC[NH+](C)C)c1ccc(-n2c3CCCCCc3cc2-c2ccccc2)cc1 |
| InChI: | InChI=1/C26H31N3O/c1-28(2)18-17-27-26(30)21-13-15-23(16-14-21)29-24-12-8-4-7-11-22(24)19-25(29)20-9-5-3-6-10-20/h3,5-6,9-10,13-16,19H,4,7-8,11-12,17-18H2,1-2H3,(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=95.3146 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 402.562 g/mol | logS: -5.56481 | SlogP: 3.28744 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0509606 | Sterimol/B1: 2.39969 | Sterimol/B2: 4.95664 | Sterimol/B3: 5.21058 | |||
| Sterimol/B4: 8.98463 | Sterimol/L: 19.0302 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 731.81 | Positive charged surface: 564.107 | Negative charged surface: 167.702 | Volume: 428.75 | |||
| Hydrophobic surface: 626.433 | Hydrophilic surface: 105.377 | |||||
| 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: 0 | Oprea's lead like rule: 1 | ||||
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