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| SMILES: | o1c(nc(C[NH+]2CC(CCC2)C(=O)NCc2ccc(cc2)C)c1C)-c1cc(ccc1)C |
| InChI: | InChI=1/C26H31N3O2/c1-18-9-11-21(12-10-18)15-27-25(30)23-8-5-13-29(16-23)17-24-20(3)31-26(28-24)22-7-4-6-19(2)14-22/h4,6-7,9-12,14,23H,5,8,13,15-17H2,1-3H3,(H,27,30)/p+1/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=47.584 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.561 g/mol | logS: -6.39561 | SlogP: 3.91096 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0524838 | Sterimol/B1: 2.55736 | Sterimol/B2: 2.86277 | Sterimol/B3: 5.74732 | |||
| Sterimol/B4: 7.38003 | Sterimol/L: 24.0187 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.547 | Positive charged surface: 536.125 | Negative charged surface: 257.422 | Volume: 438.125 | |||
| Hydrophobic surface: 714.7 | Hydrophilic surface: 78.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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