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| SMILES: | O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCC[NH+](CCC)CCC)c1cccnc 1 |
| InChI: | InChI=1/C27H38N4O4/c1-6-13-31(14-7-2)15-9-12-29-26(32)24-20-16-22(34-4)23(35-5)17-21(20)27(33)30(3)25(24)19-10-8-11-28-18-19/h8,10-11,16-18,24-25H,6-7,9,12-15H2,1-5H3,(H,29,32)/p+1/t24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.5933 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 483.633 g/mol | logS: -3.39977 | SlogP: 2.316 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196314 | Sterimol/B1: 2.29115 | Sterimol/B2: 6.91998 | Sterimol/B3: 8.94256 | |||
| Sterimol/B4: 9.14816 | Sterimol/L: 15.9598 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 851.46 | Positive charged surface: 694.585 | Negative charged surface: 156.875 | Volume: 499.875 | |||
| Hydrophobic surface: 708.55 | Hydrophilic surface: 142.91 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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