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| SMILES: | O(C)c1cc(O)c(cc1)C[NH+]1CC(CC)C(CC1)CC(=O)NCC#C |
| InChI: | InChI=1/C20H28N2O3/c1-4-9-21-20(24)11-16-8-10-22(13-15(16)5-2)14-17-6-7-18(25-3)12-19(17)23/h1,6-7,12,15-16,23H,5,8-11,13-14H2,2-3H3,(H,21,24)/p+1/t15-,16-/m0/s1 |
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Potential Energy Epot(MMFF94)=27.6078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.463 g/mol | logS: -3.23921 | SlogP: 1.23771 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.11808 | Sterimol/B1: 2.20367 | Sterimol/B2: 3.56284 | Sterimol/B3: 5.41998 | |||
| Sterimol/B4: 8.11423 | Sterimol/L: 20.0004 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 654.265 | Positive charged surface: 459.898 | Negative charged surface: 194.367 | Volume: 366 | |||
| Hydrophobic surface: 497.842 | Hydrophilic surface: 156.423 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| 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: 1 | ||||
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