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| SMILES: | O=C(NCC(C(CC)C)(CCCC[NH+]1CCCC1)c1c2c(ccc1)cccc2)C[NH+](CC)C C |
| InChI: | InChI=1/C30H47N3O/c1-5-25(4)30(19-10-11-20-33-21-12-13-22-33,24-31-29(34)23-32(6-2)7-3)28-18-14-16-26-15-8-9-17-27(26)28/h8-9,14-18,25H,5-7,10-13,19-24H2,1-4H3,(H,31,34)/p+2/t25-,30+/m0/s1 |
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Potential Energy Epot(MMFF94)=108.921 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.742 g/mol | logS: -6.65146 | SlogP: 3.0136 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0968015 | Sterimol/B1: 2.34772 | Sterimol/B2: 4.42729 | Sterimol/B3: 5.62397 | |||
| Sterimol/B4: 11.6172 | Sterimol/L: 21.2306 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 853.281 | Positive charged surface: 637.993 | Negative charged surface: 210.632 | Volume: 531.25 | |||
| Hydrophobic surface: 716.341 | Hydrophilic surface: 136.94 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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