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| SMILES: | O1c2cc(ccc2OC1)CN(C(=O)C1CCc2c(C1)cccc2)CC1N(CCC1)CC |
| InChI: | InChI=1/C26H32N2O3/c1-2-27-13-5-8-23(27)17-28(16-19-9-12-24-25(14-19)31-18-30-24)26(29)22-11-10-20-6-3-4-7-21(20)15-22/h3-4,6-7,9,12,14,22-23H,2,5,8,10-11,13,15-18H2,1H3/t22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=116.177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.553 g/mol | logS: -4.44254 | SlogP: 4.29964 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159165 | Sterimol/B1: 2.51495 | Sterimol/B2: 2.98773 | Sterimol/B3: 6.63415 | |||
| Sterimol/B4: 8.90816 | Sterimol/L: 18.0173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.553 | Positive charged surface: 483.141 | Negative charged surface: 217.412 | Volume: 422.875 | |||
| Hydrophobic surface: 598.21 | Hydrophilic surface: 102.343 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| 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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