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| SMILES: | O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C(NC(=O)C([NH3+])C(C)C)C C(C)C)CCCC[NH3+] |
| InChI: | InChI=1/C23H38N6O5/c1-14(2)13-19(28-23(32)20(25)15(3)4)22(31)27-18(7-5-6-12-24)21(30)26-16-8-10-17(11-9-16)29(33)34/h8-11,14-15,18-20H,5-7,12-13,24-25H2,1-4H3,(H,26,30)(H,27,31)(H,28,32)/p+2/t18-,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=90.9114 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 480.61 g/mol | logS: -4.95176 | SlogP: 0.2277 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.082492 | Sterimol/B1: 2.15658 | Sterimol/B2: 4.01657 | Sterimol/B3: 4.745 | |||
| Sterimol/B4: 13.4203 | Sterimol/L: 21.2142 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 852.516 | Positive charged surface: 581.638 | Negative charged surface: 270.878 | Volume: 479.5 | |||
| Hydrophobic surface: 484.165 | Hydrophilic surface: 368.351 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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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