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| SMILES: | o1c2ncnc(NCCCN(CC)c3ccccc3)c2c(C(=O)[O-])c1C |
| InChI: | InChI=1/C19H22N4O3/c1-3-23(14-8-5-4-6-9-14)11-7-10-20-17-16-15(19(24)25)13(2)26-18(16)22-12-21-17/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H,24,25)(H,20,21,22)/p-1 |
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Potential Energy Epot(MMFF94)=17.8139 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 353.402 g/mol | logS: -5.39926 | SlogP: 2.22322 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0985211 | Sterimol/B1: 2.43651 | Sterimol/B2: 2.6596 | Sterimol/B3: 5.7096 | |||
| Sterimol/B4: 7.40536 | Sterimol/L: 17.0158 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.389 | Positive charged surface: 399.835 | Negative charged surface: 213.438 | Volume: 340.75 | |||
| Hydrophobic surface: 419.115 | Hydrophilic surface: 199.274 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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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