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| SMILES: | o1cccc1CNC(=O)C(C)C1Cc2c(CC1)c(cc(OCC[NH+]1CCOCC1)c2C)C |
| InChI: | InChI=1/C26H36N2O4/c1-18-15-25(32-14-10-28-8-12-30-13-9-28)20(3)24-16-21(6-7-23(18)24)19(2)26(29)27-17-22-5-4-11-31-22/h4-5,11,15,19,21H,6-10,12-14,16-17H2,1-3H3,(H,27,29)/p+1/t19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=85.487 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.592 g/mol | logS: -5.44771 | SlogP: 2.51408 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0442502 | Sterimol/B1: 2.03965 | Sterimol/B2: 3.53655 | Sterimol/B3: 4.02728 | |||
| Sterimol/B4: 11.8961 | Sterimol/L: 19.8984 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.047 | Positive charged surface: 572.865 | Negative charged surface: 218.182 | Volume: 459.25 | |||
| Hydrophobic surface: 691.98 | Hydrophilic surface: 99.067 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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