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| SMILES: | o1c2nc(nc(NCCC[NH+](Cc3occc3)C(CC)C)c2c(C(OCC)=O)c1C)C |
| InChI: | InChI=1/C23H32N4O4/c1-6-15(3)27(14-18-10-8-13-30-18)12-9-11-24-21-20-19(23(28)29-7-2)16(4)31-22(20)26-17(5)25-21/h8,10,13,15H,6-7,9,11-12,14H2,1-5H3,(H,24,25,26)/p+1/t15-/m0/s1 |
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Potential Energy Epot(MMFF94)=5.04029 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 429.541 g/mol | logS: -6.07084 | SlogP: 3.56134 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.162605 | Sterimol/B1: 4.18209 | Sterimol/B2: 4.30553 | Sterimol/B3: 7.25906 | |||
| Sterimol/B4: 9.8984 | Sterimol/L: 16.4226 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.215 | Positive charged surface: 528.891 | Negative charged surface: 237.962 | Volume: 432.25 | |||
| Hydrophobic surface: 613.287 | Hydrophilic surface: 158.928 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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