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| SMILES: | O=C1N(c2ncccc2-n2c1ccc2)CCCC(=O)NCCCN(C)C1CCCCC1 |
| InChI: | InChI=1/C24H33N5O2/c1-27(19-9-3-2-4-10-19)16-8-15-25-22(30)13-7-18-29-23-20(11-5-14-26-23)28-17-6-12-21(28)24(29)31/h5-6,11-12,14,17,19H,2-4,7-10,13,15-16,18H2,1H3,(H,25,30) |
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Potential Energy Epot(MMFF94)=43.4917 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 423.561 g/mol | logS: -2.79757 | SlogP: 3.3835 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0375331 | Sterimol/B1: 2.41346 | Sterimol/B2: 4.45813 | Sterimol/B3: 5.6775 | |||
| Sterimol/B4: 6.31228 | Sterimol/L: 23.1296 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 762.453 | Positive charged surface: 553.916 | Negative charged surface: 208.537 | Volume: 424.5 | |||
| Hydrophobic surface: 641.644 | Hydrophilic surface: 120.809 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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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