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| SMILES: | O=C(NCC1N(CCC1)CC)c1cc(nc2c1cccc2)-c1cccnc1 |
| InChI: | InChI=1/C22H24N4O/c1-2-26-12-6-8-17(26)15-24-22(27)19-13-21(16-7-5-11-23-14-16)25-20-10-4-3-9-18(19)20/h3-5,7,9-11,13-14,17H,2,6,8,12,15H2,1H3,(H,24,27)/t17-/m0/s1 |
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Potential Energy Epot(MMFF94)=96.1937 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.461 g/mol | logS: -4.03407 | SlogP: 3.5109 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0404188 | Sterimol/B1: 2.4587 | Sterimol/B2: 4.90809 | Sterimol/B3: 5.80168 | |||
| Sterimol/B4: 8.24549 | Sterimol/L: 16.4945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 652.287 | Positive charged surface: 440.114 | Negative charged surface: 201.334 | Volume: 361.75 | |||
| Hydrophobic surface: 561.052 | Hydrophilic surface: 91.235 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | 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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Ions/Tautomers related molecules
