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| SMILES: | O=C(Nc1ncccc1)CCCC(=O)N(Cc1ccccc1)CC(=O)NC1CCCC1 |
| InChI: | InChI=1/C24H30N4O3/c29-22(27-21-13-6-7-16-25-21)14-8-15-24(31)28(17-19-9-2-1-3-10-19)18-23(30)26-20-11-4-5-12-20/h1-3,6-7,9-10,13,16,20H,4-5,8,11-12,14-15,17-18H2,(H,26,30)(H,25,27,29) |
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Potential Energy Epot(MMFF94)=82.8491 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 422.529 g/mol | logS: -3.56867 | SlogP: 3.5444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0308433 | Sterimol/B1: 2.28938 | Sterimol/B2: 2.42201 | Sterimol/B3: 4.22425 | |||
| Sterimol/B4: 12.1964 | Sterimol/L: 21.0685 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 759.359 | Positive charged surface: 524.173 | Negative charged surface: 235.186 | Volume: 424 | |||
| Hydrophobic surface: 632.759 | Hydrophilic surface: 126.6 | |||||
| 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.