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| SMILES: | O1c2cccnc2N(CCCC(=O)NC2CCCCC2)C(=O)C1c1ccccc1 |
| InChI: | InChI=1/C23H27N3O3/c27-20(25-18-11-5-2-6-12-18)14-8-16-26-22-19(13-7-15-24-22)29-21(23(26)28)17-9-3-1-4-10-17/h1,3-4,7,9-10,13,15,18,21H,2,5-6,8,11-12,14,16H2,(H,25,27)/t21-/m1/s1 |
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Potential Energy Epot(MMFF94)=92.7492 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 393.487 g/mol | logS: -4.22862 | SlogP: 3.8729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0407311 | Sterimol/B1: 2.44903 | Sterimol/B2: 3.43788 | Sterimol/B3: 4.71737 | |||
| Sterimol/B4: 7.51253 | Sterimol/L: 20.2584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 687.229 | Positive charged surface: 476.457 | Negative charged surface: 210.773 | Volume: 385.125 | |||
| Hydrophobic surface: 599.9 | Hydrophilic surface: 87.329 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | 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.