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| SMILES: | OC1Cc2c(cccc2)C1NC(=O)C(Cc1ccccc1)CC(O)CN1CC[NH+](CC1C(=O)NC (C)(C)C)Cc1cccnc1 |
| InChI: | InChI=1/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/p+1/t28-,29-,31+,32+,33-/m1/s1 |
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Potential Energy Epot(MMFF94)=143.163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 614.811 g/mol | logS: -4.68161 | SlogP: 1.81164 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0651441 | Sterimol/B1: 3.26841 | Sterimol/B2: 3.70687 | Sterimol/B3: 6.37058 | |||
| Sterimol/B4: 12.1417 | Sterimol/L: 22.0151 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 963.05 | Positive charged surface: 680.242 | Negative charged surface: 282.808 | Volume: 630.125 | |||
| Hydrophobic surface: 783.596 | Hydrophilic surface: 179.454 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| 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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