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| SMILES: | O=C(NC1CC[NH+](CC1)Cc1ccccc1)CCCc1c2c(n(c1)CC)cccc2 |
| InChI: | InChI=1/C26H33N3O/c1-2-29-20-22(24-12-6-7-13-25(24)29)11-8-14-26(30)27-23-15-17-28(18-16-23)19-21-9-4-3-5-10-21/h3-7,9-10,12-13,20,23H,2,8,11,14-19H2,1H3,(H,27,30)/p+1 |
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Potential Energy Epot(MMFF94)=37.4396 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.578 g/mol | logS: -4.38107 | SlogP: 3.88037 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0381515 | Sterimol/B1: 2.4748 | Sterimol/B2: 3.0413 | Sterimol/B3: 4.67859 | |||
| Sterimol/B4: 7.87709 | Sterimol/L: 21.6419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 776.875 | Positive charged surface: 547.688 | Negative charged surface: 223.79 | Volume: 436.375 | |||
| Hydrophobic surface: 680.577 | Hydrophilic surface: 96.298 | |||||
| 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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