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| SMILES: | O1CCCC1CN(C(=O)c1cc(OC)ccc1)CC=1NC(=O)c2c(N=1)cccc2 |
| InChI: | InChI=1/C22H23N3O4/c1-28-16-7-4-6-15(12-16)22(27)25(13-17-8-5-11-29-17)14-20-23-19-10-3-2-9-18(19)21(26)24-20/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,23,24,26)/t17-/m1/s1 |
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Potential Energy Epot(MMFF94)=114.936 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.443 g/mol | logS: -4.77133 | SlogP: 2.79 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141825 | Sterimol/B1: 1.969 | Sterimol/B2: 4.03958 | Sterimol/B3: 4.78842 | |||
| Sterimol/B4: 12.5331 | Sterimol/L: 14.8357 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 656.667 | Positive charged surface: 449.603 | Negative charged surface: 207.065 | Volume: 371 | |||
| Hydrophobic surface: 547.718 | Hydrophilic surface: 108.949 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | 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.