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| SMILES: | Clc1cc(ccc1)Cn1c2c(nc1CCCNC(=O)C1CCCCC1)cccc2 |
| InChI: | InChI=1/C24H28ClN3O/c25-20-11-6-8-18(16-20)17-28-22-13-5-4-12-21(22)27-23(28)14-7-15-26-24(29)19-9-2-1-3-10-19/h4-6,8,11-13,16,19H,1-3,7,9-10,14-15,17H2,(H,26,29) |
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Potential Energy Epot(MMFF94)=54.3553 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 409.961 g/mol | logS: -6.29649 | SlogP: 5.63347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0682987 | Sterimol/B1: 2.32201 | Sterimol/B2: 3.81678 | Sterimol/B3: 4.49344 | |||
| Sterimol/B4: 9.98309 | Sterimol/L: 19.1621 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.003 | Positive charged surface: 440.023 | Negative charged surface: 280.98 | Volume: 404.5 | |||
| Hydrophobic surface: 648.933 | Hydrophilic surface: 72.07 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.