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| SMILES: | O(CCC)c1ccc2c(cccc2)c1C(C1C(=NNC1=O)C)c1c([nH]nc1O)C |
| InChI: | InChI=1/C22H24N4O3/c1-4-11-29-16-10-9-14-7-5-6-8-15(14)19(16)20(17-12(2)23-25-21(17)27)18-13(3)24-26-22(18)28/h5-10,17,20H,4,11H2,1-3H3,(H,25,27)(H2,24,26,28)/t17-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=139.194 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.459 g/mol | logS: -4.84164 | SlogP: 3.61952 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.244625 | Sterimol/B1: 4.5523 | Sterimol/B2: 5.85195 | Sterimol/B3: 6.2161 | |||
| Sterimol/B4: 6.32102 | Sterimol/L: 14.133 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.722 | Positive charged surface: 356.914 | Negative charged surface: 230.085 | Volume: 372 | |||
| Hydrophobic surface: 399.011 | Hydrophilic surface: 196.711 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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