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| SMILES: | O(C)c1cc2nc(O)c(cc2cc1)CCNC(=O)CCCc1ccccc1 |
| InChI: | InChI=1/C22H24N2O3/c1-27-19-11-10-17-14-18(22(26)24-20(17)15-19)12-13-23-21(25)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-11,14-15H,5,8-9,12-13H2,1H3,(H,23,25)(H,24,26) |
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Potential Energy Epot(MMFF94)=70.0286 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.445 g/mol | logS: -4.40722 | SlogP: 3.63054 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0400722 | Sterimol/B1: 2.86745 | Sterimol/B2: 3.46894 | Sterimol/B3: 4.05973 | |||
| Sterimol/B4: 6.24268 | Sterimol/L: 22.9279 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.301 | Positive charged surface: 456.98 | Negative charged surface: 224.912 | Volume: 364.125 | |||
| Hydrophobic surface: 555.258 | Hydrophilic surface: 132.043 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.