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| SMILES: | O1CCCC1CNC(=O)Cn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2 |
| InChI: | InChI=1/C24H23N3O3/c28-23(25-13-17-6-5-11-30-17)15-27-14-16(18-7-2-4-10-22(18)27)12-20-19-8-1-3-9-21(19)26-24(20)29/h1-4,7-10,12,14,17H,5-6,11,13,15H2,(H,25,28)(H,26,29)/b20-12+/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=108.275 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 401.466 g/mol | logS: -5.04418 | SlogP: 3.6956 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0815984 | Sterimol/B1: 2.49681 | Sterimol/B2: 3.63883 | Sterimol/B3: 5.35825 | |||
| Sterimol/B4: 10.0952 | Sterimol/L: 18.0888 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 680.838 | Positive charged surface: 440.686 | Negative charged surface: 236.014 | Volume: 387.125 | |||
| Hydrophobic surface: 546.586 | Hydrophilic surface: 134.252 | |||||
| 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.