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| SMILES: | O(CCCC(=O)NC=1NC(=O)CC(N=1)c1ccc(OCC)cc1)c1ccccc1 |
| InChI: | InChI=1/C22H25N3O4/c1-2-28-18-12-10-16(11-13-18)19-15-21(27)25-22(23-19)24-20(26)9-6-14-29-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3,(H2,23,24,25,26,27)/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=56.5006 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.459 g/mol | logS: -4.57838 | SlogP: 3.0732 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0283548 | Sterimol/B1: 2.15073 | Sterimol/B2: 2.56754 | Sterimol/B3: 4.09491 | |||
| Sterimol/B4: 12.4087 | Sterimol/L: 19.1835 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 727.667 | Positive charged surface: 480.989 | Negative charged surface: 246.679 | Volume: 381.625 | |||
| Hydrophobic surface: 562.071 | Hydrophilic surface: 165.596 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.