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| SMILES: | Clc1cc(NC(=O)N2CCCC2C(=O)Nc2ccc(cc2)C(CC)C)ccc1 |
| InChI: | InChI=1/C22H26ClN3O2/c1-3-15(2)16-9-11-18(12-10-16)24-21(27)20-8-5-13-26(20)22(28)25-19-7-4-6-17(23)14-19/h4,6-7,9-12,14-15,20H,3,5,8,13H2,1-2H3,(H,24,27)(H,25,28)/t15-,20+/m1/s1 |
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Potential Energy Epot(MMFF94)=105.04 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.922 g/mol | logS: -6.62488 | SlogP: 5.4885 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.056771 | Sterimol/B1: 3.63663 | Sterimol/B2: 4.29269 | Sterimol/B3: 5.12472 | |||
| Sterimol/B4: 8.22221 | Sterimol/L: 16.1454 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.125 | Positive charged surface: 430.797 | Negative charged surface: 269.328 | Volume: 387.25 | |||
| Hydrophobic surface: 609.171 | Hydrophilic surface: 90.954 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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.