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| SMILES: | O(C(c1ccccc1C(C)(C)C)c1ccccc1)C1CC2[NH+](C(C1)CCC2)C |
| InChI: | InChI=1/C26H35NO/c1-26(2,3)24-16-9-8-15-23(24)25(19-11-6-5-7-12-19)28-22-17-20-13-10-14-21(18-22)27(20)4/h5-9,11-12,15-16,20-22,25H,10,13-14,17-18H2,1-4H3/p+1/t20-,21+,22+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.797 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.58 g/mol | logS: -6.46859 | SlogP: 4.7838 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.264302 | Sterimol/B1: 2.40214 | Sterimol/B2: 3.50729 | Sterimol/B3: 6.39674 | |||
| Sterimol/B4: 10.1788 | Sterimol/L: 13.7647 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 626.087 | Positive charged surface: 451.403 | Negative charged surface: 174.684 | Volume: 421.75 | |||
| Hydrophobic surface: 562.58 | Hydrophilic surface: 63.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | 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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