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| SMILES: | O=C(NC1CCCc2c1cccc2)C([NH+](Cc1ccc(cc1)C(C)(C)C)C)C |
| InChI: | InChI=1/C25H34N2O/c1-18(27(5)17-19-13-15-21(16-14-19)25(2,3)4)24(28)26-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-16,18,23H,8,10,12,17H2,1-5H3,(H,26,28)/p+1/t18-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.7235 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.568 g/mol | logS: -6.42006 | SlogP: 3.94297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0896085 | Sterimol/B1: 2.41666 | Sterimol/B2: 4.24843 | Sterimol/B3: 5.10786 | |||
| Sterimol/B4: 7.71936 | Sterimol/L: 19.4222 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.018 | Positive charged surface: 501.777 | Negative charged surface: 200.241 | Volume: 419.25 | |||
| Hydrophobic surface: 594.4 | Hydrophilic surface: 107.618 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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