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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)=74.554 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: 0.0689393 | Sterimol/B1: 2.51184 | Sterimol/B2: 3.41131 | Sterimol/B3: 5.85106 | |||
| Sterimol/B4: 8.53618 | Sterimol/L: 20.1661 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 827.143 | Positive charged surface: 622.311 | Negative charged surface: 202.805 | Volume: 461.75 | |||
| Hydrophobic surface: 431.232 | Hydrophilic surface: 395.911 | |||||
| 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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