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| SMILES: | Clc1cc2nc3c(cc(OC)cc3)c(NCCNCCCNC(=O)c3cc(nc4c3cccc4)-c3cccc c3)c2cc1 |
| InChI: | InChI=1/C35H32ClN5O2/c1-43-25-13-15-31-29(21-25)34(27-14-12-24(36)20-33(27)41-31)38-19-18-37-16-7-17-39-35(42)28-22-32(23-8-3-2-4-9-23)40-30-11-6-5-10-26(28)30/h2-6,8-15,20-22,37H,7,16-19H2,1H3,(H,38,41)(H,39,42) |
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Potential Energy Epot(MMFF94)=202.534 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 590.127 g/mol | logS: -9.29413 | SlogP: 7.0868 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100082 | Sterimol/B1: 2.51187 | Sterimol/B2: 5.2892 | Sterimol/B3: 8.14054 | |||
| Sterimol/B4: 12.7177 | Sterimol/L: 23.2244 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 971.22 | Positive charged surface: 579.521 | Negative charged surface: 373.196 | Volume: 565.75 | |||
| Hydrophobic surface: 844.467 | Hydrophilic surface: 126.753 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules
