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| SMILES: | O(C(=O)Nc1ccccc1OCCC)C1CCCCCC1CN1CCCCC1 |
| InChI: | InChI=1/C23H36N2O3/c1-2-17-27-22-14-8-7-12-20(22)24-23(26)28-21-13-6-3-5-11-19(21)18-25-15-9-4-10-16-25/h7-8,12,14,19,21H,2-6,9-11,13,15-18H2,1H3,(H,24,26)/t19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=73.3411 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.552 g/mol | logS: -4.75611 | SlogP: 5.4587 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0545551 | Sterimol/B1: 2.53803 | Sterimol/B2: 3.35607 | Sterimol/B3: 3.67916 | |||
| Sterimol/B4: 9.74212 | Sterimol/L: 15.9925 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 726.493 | Positive charged surface: 549.42 | Negative charged surface: 177.073 | Volume: 403.25 | |||
| Hydrophobic surface: 663.198 | Hydrophilic surface: 63.295 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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: 1 | Oprea's lead like rule: 0 | ||||
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