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| SMILES: | O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)CCC[NH3+])C3)C2= O)cc1 |
| InChI: | InChI=1/C25H30N4O5/c1-33-17-6-7-18(22(14-17)34-2)15-5-8-20-19(12-15)25(32)29-11-9-16(13-21(29)24(31)28-20)27-23(30)4-3-10-26/h5-8,12,14,16,21H,3-4,9-11,13,26H2,1-2H3,(H,27,30)(H,28,31)/p+1/t16-,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=97.2116 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 467.546 g/mol | logS: -4.7787 | SlogP: 1.4344 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475682 | Sterimol/B1: 2.35882 | Sterimol/B2: 3.31884 | Sterimol/B3: 5.6139 | |||
| Sterimol/B4: 7.31119 | Sterimol/L: 25.218 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 797.347 | Positive charged surface: 623.902 | Negative charged surface: 172.041 | Volume: 448.875 | |||
| Hydrophobic surface: 569.943 | Hydrophilic surface: 227.404 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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