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| SMILES: | Clc1cc2nc3c(cc(OC)cc3)c(NCC[NH2+]CCCNC(=O)c3cc(nc4c3cccc4)-c 3ccccc3)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)/p+1 |
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Potential Energy Epot(MMFF94)=149.471 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 591.135 g/mol | logS: -9.26974 | SlogP: 6.0606 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0259071 | Sterimol/B1: 2.40952 | Sterimol/B2: 3.48941 | Sterimol/B3: 4.42217 | |||
| Sterimol/B4: 13.3396 | Sterimol/L: 22.3879 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 986.632 | Positive charged surface: 604.7 | Negative charged surface: 365.29 | Volume: 575.375 | |||
| Hydrophobic surface: 840.727 | Hydrophilic surface: 145.905 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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