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| SMILES: | Clc1cc2nc3c(cc(OC)cc3)c(NC(Cc3ccccc3)CCC[NH+](CC)CC)c2cc1 |
| InChI: | InChI=1/C29H34ClN3O/c1-4-33(5-2)17-9-12-23(18-21-10-7-6-8-11-21)31-29-25-15-13-22(30)19-28(25)32-27-16-14-24(34-3)20-26(27)29/h6-8,10-11,13-16,19-20,23H,4-5,9,12,17-18H2,1-3H3,(H,31,32)/p+1/t23-/m1/s1 |
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Potential Energy Epot(MMFF94)=112.955 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.072 g/mol | logS: -7.16206 | SlogP: 5.77807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.178425 | Sterimol/B1: 3.699 | Sterimol/B2: 6.16871 | Sterimol/B3: 6.4565 | |||
| Sterimol/B4: 8.63664 | Sterimol/L: 15.6005 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 788.13 | Positive charged surface: 528.249 | Negative charged surface: 254.366 | Volume: 491.5 | |||
| Hydrophobic surface: 695.973 | Hydrophilic surface: 92.157 | |||||
| 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: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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