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| SMILES: | O1CCCC1CNC(=O)c1cc(nc2c1cccc2)-c1cc(OCCC)ccc1 |
| InChI: | InChI=1/C24H26N2O3/c1-2-12-28-18-8-5-7-17(14-18)23-15-21(20-10-3-4-11-22(20)26-23)24(27)25-16-19-9-6-13-29-19/h3-5,7-8,10-11,14-15,19H,2,6,9,12-13,16H2,1H3,(H,25,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=104.678 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.483 g/mol | logS: -5.78911 | SlogP: 4.5994 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0168367 | Sterimol/B1: 3.04144 | Sterimol/B2: 3.57894 | Sterimol/B3: 3.89139 | |||
| Sterimol/B4: 10.1321 | Sterimol/L: 20.1778 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 724.833 | Positive charged surface: 477.602 | Negative charged surface: 235.024 | Volume: 392 | |||
| Hydrophobic surface: 632.604 | Hydrophilic surface: 92.229 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.