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| SMILES: | Clc1ccc(-n2nc(cc2NC(=O)CCCC(=O)NCCc2ncccc2)-c2ccccc2)cc1 |
| InChI: | InChI=1/C27H26ClN5O2/c28-21-12-14-23(15-13-21)33-25(19-24(32-33)20-7-2-1-3-8-20)31-27(35)11-6-10-26(34)30-18-16-22-9-4-5-17-29-22/h1-5,7-9,12-15,17,19H,6,10-11,16,18H2,(H,30,34)(H,31,35) |
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Potential Energy Epot(MMFF94)=120.005 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.991 g/mol | logS: -6.04394 | SlogP: 5.05537 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0122505 | Sterimol/B1: 2.49579 | Sterimol/B2: 3.11515 | Sterimol/B3: 3.33903 | |||
| Sterimol/B4: 13.9045 | Sterimol/L: 23.0532 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 854.01 | Positive charged surface: 484.433 | Negative charged surface: 369.577 | Volume: 463 | |||
| Hydrophobic surface: 755.226 | Hydrophilic surface: 98.784 | |||||
| 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: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.