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| SMILES: | O=C(N(CC(=O)NCCC(C)C)c1ccc(cc1C)C)CCC(=O)Nc1ncccc1 |
| InChI: | InChI=1/C24H32N4O3/c1-17(2)12-14-26-23(30)16-28(20-9-8-18(3)15-19(20)4)24(31)11-10-22(29)27-21-7-5-6-13-25-21/h5-9,13,15,17H,10-12,14,16H2,1-4H3,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=90.9702 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.545 g/mol | logS: -4.66075 | SlogP: 3.61264 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0733673 | Sterimol/B1: 2.16798 | Sterimol/B2: 2.69085 | Sterimol/B3: 6.07603 | |||
| Sterimol/B4: 11.3663 | Sterimol/L: 21.8218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 785.497 | Positive charged surface: 542.609 | Negative charged surface: 242.889 | Volume: 432 | |||
| Hydrophobic surface: 620.411 | Hydrophilic surface: 165.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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.