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| SMILES: | s1c2CC3(C(C(O)C(CC3)C(C(=O)NCC[NH+]3CCOCC3)C)C(c2nc1NCc1cccc c1)C)C |
| InChI: | InChI=1/C29H42N4O3S/c1-19(27(35)30-11-12-33-13-15-36-16-14-33)22-9-10-29(3)17-23-25(20(2)24(29)26(22)34)32-28(37-23)31-18-21-7-5-4-6-8-21/h4-8,19-20,22,24,26,34H,9-18H2,1-3H3,(H,30,35)(H,31,32)/p+1/t19-,20-,22+,24+,26-,29-/m0/s1 |
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Potential Energy Epot(MMFF94)=107.294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 527.754 g/mol | logS: -4.97586 | SlogP: 2.74197 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0440906 | Sterimol/B1: 3.11199 | Sterimol/B2: 3.17937 | Sterimol/B3: 5.68005 | |||
| Sterimol/B4: 6.8411 | Sterimol/L: 26.7908 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 866.892 | Positive charged surface: 645.846 | Negative charged surface: 221.046 | Volume: 531.375 | |||
| Hydrophobic surface: 687.117 | Hydrophilic surface: 179.775 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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