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| SMILES: | O(C(=O)C(NC(=O)C(NC(=O)C([NH3+])CC(=O)N)Cc1ccccc1)Cc1ccccc1) C |
| InChI: | InChI=1/C23H28N4O5/c1-32-23(31)19(13-16-10-6-3-7-11-16)27-22(30)18(12-15-8-4-2-5-9-15)26-21(29)17(24)14-20(25)28/h2-11,17-19H,12-14,24H2,1H3,(H2,25,28)(H,26,29)(H,27,30)/p+1/t17-,18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=64.5514 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 441.508 g/mol | logS: -3.83004 | SlogP: -0.89976 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115639 | Sterimol/B1: 2.10149 | Sterimol/B2: 3.94988 | Sterimol/B3: 5.64062 | |||
| Sterimol/B4: 10.5722 | Sterimol/L: 15.5834 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.479 | Positive charged surface: 498.082 | Negative charged surface: 238.397 | Volume: 427.5 | |||
| Hydrophobic surface: 507.578 | Hydrophilic surface: 228.901 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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: 0 | Oprea's lead like rule: 0 | ||||
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