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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)N(CC)CC)C)C(c2nc1NC(=O)c1ccc(cc1) C[NH+]1CCN(CC1)C)C)C |
| InChI: | InChI=1/C33H49N5O3S/c1-7-38(8-2)31(41)21(3)25-13-14-33(5)19-26-28(22(4)27(33)29(25)39)34-32(42-26)35-30(40)24-11-9-23(10-12-24)20-37-17-15-36(6)16-18-37/h9-12,21-22,25,27,29,39H,7-8,13-20H2,1-6H3,(H,34,35,40)/p+1/t21-,22-,25-,27+,29-,33-/m0/s1 |
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Potential Energy Epot(MMFF94)=114.253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 596.861 g/mol | logS: -5.65873 | SlogP: 3.54957 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.033964 | Sterimol/B1: 2.09302 | Sterimol/B2: 5.22203 | Sterimol/B3: 6.38311 | |||
| Sterimol/B4: 7.30629 | Sterimol/L: 25.9736 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 961.419 | Positive charged surface: 718.891 | Negative charged surface: 242.528 | Volume: 606.75 | |||
| Hydrophobic surface: 748.741 | Hydrophilic surface: 212.678 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 6 | ||||||
| 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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