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| SMILES: | O(C(OCC)C(C(C(=O)N1Cc2c(nc3c(c2)cccc3)C1)C[NH2+]C(CC(O)C)(C) C)CC(OCC)=O)CC |
| InChI: | InChI=1/C30H45N3O6/c1-7-37-27(35)15-23(29(38-8-2)39-9-3)24(17-31-30(5,6)16-20(4)34)28(36)33-18-22-14-21-12-10-11-13-25(21)32-26(22)19-33/h10-14,20,23-24,29,31,34H,7-9,15-19H2,1-6H3/p+1/t20-,23-,24-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.2078 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 544.713 g/mol | logS: -4.28283 | SlogP: 3.3074 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.228014 | Sterimol/B1: 2.12544 | Sterimol/B2: 4.6273 | Sterimol/B3: 8.8906 | |||
| Sterimol/B4: 9.54815 | Sterimol/L: 19.3957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 867.739 | Positive charged surface: 601.46 | Negative charged surface: 261.026 | Volume: 556.625 | |||
| Hydrophobic surface: 650.594 | Hydrophilic surface: 217.145 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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