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| SMILES: | OC(C[NH+]1C2C(CCCC2)CCC1)C1c2c(N(c3c1cccc3)C(=O)C)cccc2 |
| InChI: | InChI=1/C26H32N2O2/c1-18(29)28-23-14-6-3-11-20(23)26(21-12-4-7-15-24(21)28)25(30)17-27-16-8-10-19-9-2-5-13-22(19)27/h3-4,6-7,11-12,14-15,19,22,25-26,30H,2,5,8-10,13,16-17H2,1H3/p+1/t19-,22+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.493 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.562 g/mol | logS: -4.91323 | SlogP: 3.4149 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.212758 | Sterimol/B1: 2.51696 | Sterimol/B2: 3.81742 | Sterimol/B3: 7.43145 | |||
| Sterimol/B4: 7.78234 | Sterimol/L: 14.9503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 644.512 | Positive charged surface: 454.567 | Negative charged surface: 189.945 | Volume: 418.5 | |||
| Hydrophobic surface: 592.665 | Hydrophilic surface: 51.847 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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