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| SMILES: | O1c2cc(ccc2OC1)CNC(=O)CC1CC[NH+](CC1CC)Cc1ccc(OC)cc1O |
| InChI: | InChI=1/C25H32N2O5/c1-3-18-14-27(15-20-5-6-21(30-2)12-22(20)28)9-8-19(18)11-25(29)26-13-17-4-7-23-24(10-17)32-16-31-23/h4-7,10,12,18-19,28H,3,8-9,11,13-16H2,1-2H3,(H,26,29)/p+1/t18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=52.4454 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.548 g/mol | logS: -4.04356 | SlogP: 2.7998 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0878391 | Sterimol/B1: 2.47934 | Sterimol/B2: 2.53438 | Sterimol/B3: 7.85366 | |||
| Sterimol/B4: 8.76121 | Sterimol/L: 20.7728 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 766.46 | Positive charged surface: 571.499 | Negative charged surface: 194.961 | Volume: 435.875 | |||
| Hydrophobic surface: 585.882 | Hydrophilic surface: 180.578 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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