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| SMILES: | o1c2c(nc(nc2NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])CC)c2c1cccc2 |
| InChI: | InChI=1/C23H20N4O3/c1-2-19-26-20-15-8-4-6-10-18(15)30-21(20)22(27-19)25-17(23(28)29)11-13-12-24-16-9-5-3-7-14(13)16/h3-10,12,17,24H,2,11H2,1H3,(H,28,29)(H,25,26,27)/p-1/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=71.3642 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.43 g/mol | logS: -6.22589 | SlogP: 3.19274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.341138 | Sterimol/B1: 2.3039 | Sterimol/B2: 3.23739 | Sterimol/B3: 6.89209 | |||
| Sterimol/B4: 9.79362 | Sterimol/L: 14.2305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 616.206 | Positive charged surface: 361.179 | Negative charged surface: 248.426 | Volume: 374.5 | |||
| Hydrophobic surface: 443.142 | Hydrophilic surface: 173.064 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| 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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