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| SMILES: | O1C(C(C)C(OC1c1cc(N)ccc1)CN1CC(O)CC1)c1ccc(cc1)CO |
| InChI: | InChI=1/C23H30N2O4/c1-15-21(13-25-10-9-20(27)12-25)28-23(18-3-2-4-19(24)11-18)29-22(15)17-7-5-16(14-26)6-8-17/h2-8,11,15,20-23,26-27H,9-10,12-14,24H2,1H3/t15-,20-,21+,22-,23-/m0/s1 |
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Potential Energy Epot(MMFF94)=116.575 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 398.503 g/mol | logS: -3.38259 | SlogP: 3.0765 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0981801 | Sterimol/B1: 2.88859 | Sterimol/B2: 2.92903 | Sterimol/B3: 4.76573 | |||
| Sterimol/B4: 10.2364 | Sterimol/L: 17.6097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 679.674 | Positive charged surface: 484.324 | Negative charged surface: 195.35 | Volume: 394.25 | |||
| Hydrophobic surface: 482.054 | Hydrophilic surface: 197.62 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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Ions/Tautomers related molecules
