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| SMILES: | OC(C(NC(=O)C(NC(=O)C(NC(=O)C(C)C)Cc1ccccc1)Cc1[nH+]c[nH]c1)C C1CCCCC1)C(O)CN=[N+]=[N-] |
| InChI: | InChI=1/C30H44N8O5/c1-19(2)28(41)36-24(14-21-11-7-4-8-12-21)29(42)37-25(15-22-16-32-18-33-22)30(43)35-23(13-20-9-5-3-6-10-20)27(40)26(39)17-34-38-31/h4,7-8,11-12,16,18-20,23-27,39-40H,3,5-6,9-10,13-15,17H2,1-2H3,(H,32,33)(H,35,43)(H,36,41)(H,37,42)/p+1/t23-,24-,25-,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=77.8827 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 597.741 g/mol | logS: -5.67472 | SlogP: 1.72684 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.26032 | Sterimol/B1: 5.50352 | Sterimol/B2: 5.9778 | Sterimol/B3: 7.50249 | |||
| Sterimol/B4: 8.66605 | Sterimol/L: 20.8606 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 985.674 | Positive charged surface: 684.377 | Negative charged surface: 301.297 | Volume: 588.375 | |||
| Hydrophobic surface: 654.364 | Hydrophilic surface: 331.31 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 3 | Oprea's lead like rule: 0 | ||||
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