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| SMILES: | O(CC)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)NNCCCC[NH3+] |
| InChI: | InChI=1/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/p+1/t17-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=56.5564 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.534 g/mol | logS: -2.55584 | SlogP: -0.02233 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.159722 | Sterimol/B1: 2.50567 | Sterimol/B2: 2.53067 | Sterimol/B3: 7.80148 | |||
| Sterimol/B4: 12.0998 | Sterimol/L: 18.0965 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 775.867 | Positive charged surface: 582.276 | Negative charged surface: 193.591 | Volume: 420.75 | |||
| Hydrophobic surface: 548.693 | Hydrophilic surface: 227.174 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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