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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)=167.422 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: 0.152283 | Sterimol/B1: 2.15911 | Sterimol/B2: 4.30202 | Sterimol/B3: 5.89355 | |||
| Sterimol/B4: 11.4912 | Sterimol/L: 18.4068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 859.82 | Positive charged surface: 620.408 | Negative charged surface: 239.411 | Volume: 645.125 | |||
| Hydrophobic surface: 684.719 | Hydrophilic surface: 175.101 | |||||
| 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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