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| SMILES: | o1c2nc(nc(NCC[NH+](Cc3occc3)C3CCCC3)c2c(C(OCC)=O)c1C)C |
| InChI: | InChI=1/C23H30N4O4/c1-4-29-23(28)19-15(2)31-22-20(19)21(25-16(3)26-22)24-11-12-27(17-8-5-6-9-17)14-18-10-7-13-30-18/h7,10,13,17H,4-6,8-9,11-12,14H2,1-3H3,(H,24,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=25.8672 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 427.525 g/mol | logS: -5.9688 | SlogP: 3.31534 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.214656 | Sterimol/B1: 2.54003 | Sterimol/B2: 4.70393 | Sterimol/B3: 7.45298 | |||
| Sterimol/B4: 11.5925 | Sterimol/L: 16.8686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 757.103 | Positive charged surface: 523.811 | Negative charged surface: 228.357 | Volume: 422.125 | |||
| Hydrophobic surface: 636.521 | Hydrophilic surface: 120.582 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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