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| SMILES: | O1CCCC1CNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/C=C/c1ccccc1 |
| InChI: | InChI=1/C24H26N2O3/c1-18-12-14-20(15-13-18)23(27)26-22(11-5-9-19-7-3-2-4-8-19)24(28)25-17-21-10-6-16-29-21/h2-5,7-9,11-15,21H,6,10,16-17H2,1H3,(H,25,28)(H,26,27)/b9-5+,22-11+/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=111.842 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.483 g/mol | logS: -6.03106 | SlogP: 3.61732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.035026 | Sterimol/B1: 3.58343 | Sterimol/B2: 4.16167 | Sterimol/B3: 5.73095 | |||
| Sterimol/B4: 8.3451 | Sterimol/L: 19.6191 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.409 | Positive charged surface: 448.4 | Negative charged surface: 280.009 | Volume: 393.75 | |||
| Hydrophobic surface: 659.854 | Hydrophilic surface: 68.555 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.