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| SMILES: | Clc1cc2nc3c(cc(OC)cc3)c(NC(CCC[NH+](CC)CC)c3cc(ccc3)C(F)(F)F )c2cc1 |
| InChI: | InChI=1/C29H31ClF3N3O/c1-4-36(5-2)15-7-10-25(19-8-6-9-20(16-19)29(31,32)33)35-28-23-13-11-21(30)17-27(23)34-26-14-12-22(37-3)18-24(26)28/h6,8-9,11-14,16-18,25H,4-5,7,10,15H2,1-3H3,(H,34,35)/p+1/t25-/m1/s1 |
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Potential Energy Epot(MMFF94)=121.011 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 531.042 g/mol | logS: -8.15714 | SlogP: 7.3339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.24905 | Sterimol/B1: 5.52127 | Sterimol/B2: 5.7389 | Sterimol/B3: 6.92242 | |||
| Sterimol/B4: 8.6231 | Sterimol/L: 17.4482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 836.275 | Positive charged surface: 475.376 | Negative charged surface: 353.725 | Volume: 499.125 | |||
| Hydrophobic surface: 637.567 | Hydrophilic surface: 198.708 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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