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| SMILES: | O(C(=O)c1cc(NC(=O)C(NC(=O)C2CCC(CC2)C)C(C)C)ccc1)CC |
| InChI: | InChI=1/C22H32N2O4/c1-5-28-22(27)17-7-6-8-18(13-17)23-21(26)19(14(2)3)24-20(25)16-11-9-15(4)10-12-16/h6-8,13-16,19H,5,9-12H2,1-4H3,(H,23,26)(H,24,25)/t15-,16+,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=93.0046 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.508 g/mol | logS: -5.56897 | SlogP: 3.7689 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0441734 | Sterimol/B1: 3.61666 | Sterimol/B2: 3.91399 | Sterimol/B3: 4.30001 | |||
| Sterimol/B4: 6.50383 | Sterimol/L: 20.6932 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 702.244 | Positive charged surface: 488.359 | Negative charged surface: 213.885 | Volume: 392.75 | |||
| Hydrophobic surface: 543.565 | Hydrophilic surface: 158.679 | |||||
| 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.