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| SMILES: | O(C)c1cc2N(C3C4(C5[NH+](CC4)CC=CC5(CC)C(O)C3(O)C(=O)NC(Cc3c4 c([nH]c3)cccc4)C(OC)=O)c2cc1N=O)C |
| InChI: | InChI=1/C34H39N5O7/c1-5-32-11-8-13-39-14-12-33(28(32)39)21-16-23(37-44)26(45-3)17-25(21)38(2)29(33)34(43,30(32)41)31(42)36-24(27(40)46-4)15-19-18-35-22-10-7-6-9-20(19)22/h6-11,16-18,24,28-30,35,41,43H,5,12-15H2,1-4H3,(H,36,42)/p+1/t24-,28-,29+,30+,32+,33+,34-/m0/s1 |
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Potential Energy Epot(MMFF94)=180.406 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 630.722 g/mol | logS: -5.54861 | SlogP: 1.26007 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.257754 | Sterimol/B1: 2.09814 | Sterimol/B2: 3.02361 | Sterimol/B3: 8.56152 | |||
| Sterimol/B4: 11.2435 | Sterimol/L: 15.8066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 824.811 | Positive charged surface: 599.952 | Negative charged surface: 222.194 | Volume: 588.875 | |||
| Hydrophobic surface: 664.074 | Hydrophilic surface: 160.737 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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