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| SMILES: | O=C(NC(CCCC[NH3+])C(=O)[O-])C(NC(=O)C([NH3+])CCCC[NH3+])Cc1c 2c([nH]c1)cccc2 |
| InChI: | InChI=1/C23H36N6O4/c24-11-5-3-8-17(26)21(30)29-20(13-15-14-27-18-9-2-1-7-16(15)18)22(31)28-19(23(32)33)10-4-6-12-25/h1-2,7,9,14,17,19-20,27H,3-6,8,10-13,24-26H2,(H,28,31)(H,29,30)(H,32,33)/p+2/t17-,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.8602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 462.595 g/mol | logS: -2.52277 | SlogP: -3.13523 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0986828 | Sterimol/B1: 3.72642 | Sterimol/B2: 4.67968 | Sterimol/B3: 5.53221 | |||
| Sterimol/B4: 9.04439 | Sterimol/L: 18.214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 834.971 | Positive charged surface: 620.495 | Negative charged surface: 210.96 | Volume: 461.875 | |||
| Hydrophobic surface: 438.814 | Hydrophilic surface: 396.157 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 3 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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