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| SMILES: | O1C2C(N(CC2)C(=O)C(NC(=O)C([NH+](C)C)CC(C)C)C(CC)C)C(=O)NC(C c2ccccc2)C(=O)N\C=C/c2ccc1cc2 |
| InChI: | InChI=1/C36H49N5O5/c1-7-24(4)31(39-34(43)29(40(5)6)21-23(2)3)36(45)41-20-18-30-32(41)35(44)38-28(22-26-11-9-8-10-12-26)33(42)37-19-17-25-13-15-27(46-30)16-14-25/h8-17,19,23-24,28-32H,7,18,20-22H2,1-6H3,(H,37,42)(H,38,44)(H,39,43)/p+1/b19-17-/t24-,28-,29-,30-,31-,32-/m1/s1 |
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Potential Energy Epot(MMFF94)=173.366 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 632.826 g/mol | logS: -7.27339 | SlogP: 1.95297 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.114471 | Sterimol/B1: 2.39553 | Sterimol/B2: 5.1041 | Sterimol/B3: 6.86628 | |||
| Sterimol/B4: 8.75897 | Sterimol/L: 19.4036 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 891.413 | Positive charged surface: 625.002 | Negative charged surface: 266.411 | Volume: 645.5 | |||
| Hydrophobic surface: 704.573 | Hydrophilic surface: 186.84 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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