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| SMILES: | o1c2c(nc1N1CC(CCC1)C(=O)NCc1cc(OC)ccc1)cccc2 |
| InChI: | InChI=1/C21H23N3O3/c1-26-17-8-4-6-15(12-17)13-22-20(25)16-7-5-11-24(14-16)21-23-18-9-2-3-10-19(18)27-21/h2-4,6,8-10,12,16H,5,7,11,13-14H2,1H3,(H,22,25)/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.41 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 365.433 g/mol | logS: -4.84375 | SlogP: 3.6356 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0693423 | Sterimol/B1: 2.31522 | Sterimol/B2: 4.72301 | Sterimol/B3: 5.6196 | |||
| Sterimol/B4: 7.91146 | Sterimol/L: 17.4791 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 663.373 | Positive charged surface: 459.298 | Negative charged surface: 204.075 | Volume: 353.25 | |||
| Hydrophobic surface: 563.796 | Hydrophilic surface: 99.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.