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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)C1CC2[NH+](CCC2)C12c1c(NC2=O)cccc1 |
| InChI: | InChI=1/C23H23N3O4/c27-21(24-12-14-7-8-19-20(10-14)30-13-29-19)17-11-15-4-3-9-26(15)23(17)16-5-1-2-6-18(16)25-22(23)28/h1-2,5-8,10,15,17H,3-4,9,11-13H2,(H,24,27)(H,25,28)/p+1/t15-,17+,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=66.9875 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -4.13791 | SlogP: 1.5242 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.105175 | Sterimol/B1: 2.43241 | Sterimol/B2: 3.55603 | Sterimol/B3: 5.73531 | |||
| Sterimol/B4: 7.46566 | Sterimol/L: 17.4769 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 643.94 | Positive charged surface: 440.86 | Negative charged surface: 203.08 | Volume: 381.75 | |||
| Hydrophobic surface: 494.163 | Hydrophilic surface: 149.777 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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