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| SMILES: | O1CCCC1C(=O)Nc1cc(ccc1)-c1[nH]c2cc(ccc2n1)C(=O)c1ccccc1 |
| InChI: | InChI=1/C25H21N3O3/c29-23(16-6-2-1-3-7-16)17-11-12-20-21(15-17)28-24(27-20)18-8-4-9-19(14-18)26-25(30)22-10-5-13-31-22/h1-4,6-9,11-12,14-15,22H,5,10,13H2,(H,26,30)(H,27,28)/t22-/m0/s1 |
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Potential Energy Epot(MMFF94)=133.586 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.461 g/mol | logS: -7.46016 | SlogP: 4.5784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0137341 | Sterimol/B1: 3.04578 | Sterimol/B2: 3.37577 | Sterimol/B3: 4.76529 | |||
| Sterimol/B4: 6.54396 | Sterimol/L: 21.9608 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.167 | Positive charged surface: 425.522 | Negative charged surface: 277.646 | Volume: 390.5 | |||
| Hydrophobic surface: 578.147 | Hydrophilic surface: 125.02 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.