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| SMILES: | O(C(=O)C(NC(=O)CCCC(=O)Nc1ccc(cc1)C(C)C)Cc1ccccc1)C |
| InChI: | InChI=1/C24H30N2O4/c1-17(2)19-12-14-20(15-13-19)25-22(27)10-7-11-23(28)26-21(24(29)30-3)16-18-8-5-4-6-9-18/h4-6,8-9,12-15,17,21H,7,10-11,16H2,1-3H3,(H,25,27)(H,26,28)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.1619 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 410.514 g/mol | logS: -5.46705 | SlogP: 3.81927 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0466987 | Sterimol/B1: 3.64004 | Sterimol/B2: 4.6211 | Sterimol/B3: 5.48987 | |||
| Sterimol/B4: 7.48062 | Sterimol/L: 20.4018 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.649 | Positive charged surface: 522.454 | Negative charged surface: 250.195 | Volume: 416.125 | |||
| Hydrophobic surface: 629.98 | Hydrophilic surface: 142.669 | |||||
| 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.