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| SMILES: | O1CC[NH+](CC1)CCCNC(=O)CC(c1cc(OC)ccc1)c1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C25H31N3O3/c1-30-20-7-4-6-19(16-20)22(23-18-27-24-9-3-2-8-21(23)24)17-25(29)26-10-5-11-28-12-14-31-15-13-28/h2-4,6-9,16,18,22,27H,5,10-15,17H2,1H3,(H,26,29)/p+1/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.773 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.549 g/mol | logS: -3.82389 | SlogP: 2.1199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0659335 | Sterimol/B1: 2.55381 | Sterimol/B2: 2.64559 | Sterimol/B3: 5.93477 | |||
| Sterimol/B4: 9.34829 | Sterimol/L: 20.7353 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.905 | Positive charged surface: 563.268 | Negative charged surface: 186.539 | Volume: 432.5 | |||
| Hydrophobic surface: 628.735 | Hydrophilic surface: 122.17 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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